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Showing NP-Card for p-Cymene (NP0001384)

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Record Information
Version2.0
Created at2007-01-22 23:51:51 UTC
Updated at2024-09-17 15:45:01 UTC
NP-MRD IDNP0001384
Natural Product DOIhttps://doi.org/10.57994/2609
Secondary Accession NumbersNone
Natural Product Identification
Common Namep-Cymene
DescriptionCymene, or p-cymene also known as p-cymol or isopropyltoluene, is a naturally occurring aromatic organic compound. It is classified as a hydrocarbon related to a monoterpene. Its structure consists of a benzene ring para-substituted with a methyl group and an isopropyl group. It is insoluble in water, but miscible with ethanol and ether. Cymene is a constituent of a number of essential oils, most commonly the oil of cumin and thyme. There are two less common geometric isomers. O-Cymene, in which the alkyl groups are ortho-substituted, and m-cymene, in which they are meta-substituted. P-Cymene is the only natural isomer. Cymene is a common ligand for ruthenium.
Structure
Data?1664554049
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0001384 (p-Cymene)


  Mrv1652309272007412D          

 10 10  0  0  0  0            999 V2000
   -0.1783    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8928    1.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6073    0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6073   -0.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8929   -0.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1783   -0.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5360    1.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5360    1.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3218   -0.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
M  END
Download

3D MOL for NP0001384 (p-Cymene)

HMDB0005805
     RDKit          3D
p-Cymene
 24 24  0  0  0  0  0  0  0  0999 V2000
    3.8030    0.0570   -0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3370   -0.0225   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652   -0.9492    0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3802   -1.0392    0.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4550   -0.1834    0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8983   -0.2796    0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5761   -0.6456   -0.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5462    1.0212    0.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1090    0.7470   -0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4940    0.8393   -0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1302    1.1091   -0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2840   -0.6251    0.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0546   -0.3175   -1.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269   -1.6254    1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0523   -1.8077    1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1877   -1.0845    1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1474   -0.0671   -1.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6435   -0.3615   -0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5580   -1.7383   -1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9168    1.6147    1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9066    1.5940   -0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4603    0.7539    1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4757    1.4460   -1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9353    1.5644   -1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
 10  2  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  4 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
M  END
Download

3D SDF for NP0001384 (p-Cymene)


  Mrv1652309272007412D          

 10 10  0  0  0  0            999 V2000
   -0.1783    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8928    1.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6073    0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6073   -0.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8929   -0.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1783   -0.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5360    1.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5360    1.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3218   -0.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0001384

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3

> <INCHI_KEY>
HFPZCAJZSCWRBC-UHFFFAOYSA-N

> <FORMULA>
C10H14

> <MOLECULAR_WEIGHT>
134.222

> <EXACT_MASS>
134.109550451

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
17.000334634237777

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-4-(propan-2-yl)benzene

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
3.731676356

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
45.29

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cymene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0001384 (p-Cymene)

HMDB0005805
     RDKit          3D
p-Cymene
 24 24  0  0  0  0  0  0  0  0999 V2000
    3.8030    0.0570   -0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3370   -0.0225   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652   -0.9492    0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3802   -1.0392    0.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4550   -0.1834    0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8983   -0.2796    0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5761   -0.6456   -0.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5462    1.0212    0.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1090    0.7470   -0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4940    0.8393   -0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1302    1.1091   -0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2840   -0.6251    0.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0546   -0.3175   -1.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269   -1.6254    1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0523   -1.8077    1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1877   -1.0845    1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1474   -0.0671   -1.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6435   -0.3615   -0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5580   -1.7383   -1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9168    1.6147    1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9066    1.5940   -0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4603    0.7539    1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4757    1.4460   -1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9353    1.5644   -1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
 10  2  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  4 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
M  END
Download

PDB for NP0001384 (p-Cymene)

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0      -0.333   1.312   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.667   2.082   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.000   1.312   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.000  -0.228   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.667  -0.998   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.333  -0.228   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.001   2.082   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.001   3.622   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.334   1.312   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.334  -0.998   0.000  0.00  0.00           C+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    1    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    4                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for NP0001384 (p-Cymene)

COMPND    HMDB0005805
HETATM    1  C1  UNL     1       3.803   0.057  -0.237  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.337  -0.022  -0.066  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.765  -0.949   0.764  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.380  -1.039   0.939  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.455  -0.183   0.268  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.898  -0.280   0.452  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.576  -0.646  -0.876  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.546   1.021   0.872  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.109   0.747  -0.564  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.494   0.839  -0.740  1.00  0.00           C  
HETATM   11  H1  UNL     1       4.130   1.109  -0.079  1.00  0.00           H  
HETATM   12  H2  UNL     1       4.284  -0.625   0.504  1.00  0.00           H  
HETATM   13  H3  UNL     1       4.055  -0.317  -1.235  1.00  0.00           H  
HETATM   14  H4  UNL     1       2.427  -1.625   1.294  1.00  0.00           H  
HETATM   15  H5  UNL     1       0.052  -1.808   1.617  1.00  0.00           H  
HETATM   16  H6  UNL     1      -2.188  -1.084   1.158  1.00  0.00           H  
HETATM   17  H7  UNL     1      -2.147  -0.067  -1.706  1.00  0.00           H  
HETATM   18  H8  UNL     1      -3.644  -0.362  -0.783  1.00  0.00           H  
HETATM   19  H9  UNL     1      -2.558  -1.738  -1.047  1.00  0.00           H  
HETATM   20  H10 UNL     1      -1.917   1.615   1.549  1.00  0.00           H  
HETATM   21  H11 UNL     1      -2.907   1.594  -0.015  1.00  0.00           H  
HETATM   22  H12 UNL     1      -3.460   0.754   1.447  1.00  0.00           H  
HETATM   23  H13 UNL     1      -0.476   1.446  -1.119  1.00  0.00           H  
HETATM   24  H14 UNL     1       1.935   1.564  -1.389  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    3   10
CONECT    3    4   14
CONECT    4    5    5   15
CONECT    5    6    9
CONECT    6    7    8   16
CONECT    7   17   18   19
CONECT    8   20   21   22
CONECT    9   10   10   23
CONECT   10   24
END
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SMILES for NP0001384 (p-Cymene)

CC(C)C1=CC=C(C)C=C1
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INCHI for NP0001384 (p-Cymene)

InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3
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View in JSmolView NMR Assignments
Synonyms
ValueSource
1-Isopropyl-4-methylbenzeneChEBI
1-Methyl-4-(1-methylethyl)benzeneChEBI
1-Methyl-4-(propan-2-yl)benzeneChEBI
1-Methyl-4-isopropylbenzeneChEBI
4-CymeneChEBI
4-Isopropyl-1-methylbenzeneChEBI
4-IsopropyltolueneChEBI
4-Methyl-1-isopropylbenzeneChEBI
CymeneChEBI
IsopropyltolueneChEBI
p-CimeneChEBI
p-CymolChEBI
p-IsopropyltolueneChEBI
p-MethylcumeneChEBI
p-MethylisopropylbenzeneChEBI
Para-cymeneChEBI
1-Isopropyl-4-methyl-benzeneHMDB
1-Methyl-4-(1-methylethyl)-benzeneHMDB
2-p-TolylpropaneHMDB
4-Isopropylbenzyl radicalHMDB
4-Methyl-1-(propan-2-yl)benzeneHMDB
CamphogenHMDB
CymolHMDB
DolcymeneHMDB
p- IsopropylmethylbenzeneHMDB
p-Mentha-1,3,5-trieneHMDB
p-Methyl cumeneHMDB
p-Methyl-cumeneHMDB
ParacymeneHMDB
ParacymolHMDB
4-MethylisopropylbenzeneHMDB
Chemical FormulaC10H14
Average Mass134.2220 Da
Monoisotopic Mass134.10955 Da
IUPAC Name1-methyl-4-(propan-2-yl)benzene
Traditional Namecymene
CAS Registry Number99-87-6
SMILES
CC(C)C1=CC=C(C)C=C1
InChI Identifier
InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3
InChI KeyHFPZCAJZSCWRBC-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)bgnzk@missouri.eduSumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2024-05-16View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)bgnzk@missouri.eduSumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2024-05-16View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)bgnzk@missouri.eduSumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2024-05-16View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, CDCl3, experimental)bgnzk@missouri.eduSumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2024-05-16View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)bgnzk@missouri.eduSumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2024-05-16View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 600.133705802, CDCl3, simulated)bgnzk@missouri.eduSumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2024-05-16View Spectrum
Species
Species of Origin
Species NameSourceReference
Abies sachalinensisLOTUS Database
Achillea abrotanoidesLOTUS Database
Achillea ageratumLOTUS Database
Achillea asiaticaLOTUS Database
Achillea grandifoliaLOTUS Database
Achillea millefoliumKNApSAcK Database
Achillea nobilisLOTUS Database
Achyrospermum africanumLOTUS Database
Acorus calamusLOTUS Database
Acorus calanus L.KNApSAcK Database
Acorus gramineusLOTUS Database
Actinidia chinensisLOTUS Database
Actinodium cunninghamiiLOTUS Database
Aegle marmelosPlant
Aframomum angustifoliumLOTUS Database
Aframomum meleguetaLOTUS Database
Agastache rugosaLOTUS Database
Agastache rugosusKNApSAcK Database
Agathosma betulinaLOTUS Database
Ageratina adenophoraPlant
Ageratum conyzoidesLOTUS Database
Ajania fastigiataLOTUS Database
Allium cepaFooDB
Aloysia citrodoraLOTUS Database
Aloysia gratissimaLOTUS Database
Aloysia triphyllaLOTUS Database
Alphinia galanga-
Alpinia chinensisLOTUS Database
Alpinia conchigeraLOTUS Database
Alpinia galangaLOTUS Database
Alpinia latilabrisLOTUS Database
Alpinia zerumbetLOTUS Database
Ambrosia artemisiifoliaLOTUS Database
Ambrosia trifidaKNApSAcK Database
Amomum mediumKNApSAcK Database
Anethum foeniculumPlant
Anethum graveolensFooDB
Angelica acutilobaKNApSAcK Database
Angelica acutiloba var.sugiyamaeKNApSAcK Database
Angelica archangelicaLOTUS Database
Angelica dahuricaPlant
Angelica gigasLOTUS Database
Angelica pubescens f.biserrataKNApSAcK Database
Angelica pubescentisPlant
Annona reticulataLOTUS Database
Anthemis aciphyllaLOTUS Database
Anthemis aciphylla BOISS.var.discoidea BOISSKNApSAcK Database
Apium graveolensFooDB
Apium graveolens var. dulceFooDB
    • Alexander J. MacLeod, Glesni MacLeod, G. Subramanian. Volatile aroma constituents of celery. Phyt...
Apium graveolens var. rapaceumFooDB
    • Glesni MacLeod and Jennifer M. Ames. Volatile components of celery and celeriac. Phytochemistry. ...
Aristolochia trilobataKNApSAcK Database
Artemisia afraLOTUS Database
Artemisia albaLOTUS Database
Artemisia annuaKNApSAcK Database
Artemisia arborescensLOTUS Database
Artemisia arbusculaLOTUS Database
Artemisia capillarisKNApSAcK Database
Artemisia dracunculusFooDB
Artemisia halophilaLOTUS Database
Artemisia herba-albaLOTUS Database
Artemisia jacuticaLOTUS Database
Artemisia judaicaLOTUS Database
Artemisia lagocephalaLOTUS Database
Artemisia macrocephalaLOTUS Database
Artemisia molinieriLOTUS Database
Artemisia rubripesLOTUS Database
Artemisia salsoloidesLOTUS Database
Artemisia santonicumLOTUS Database
Artemisia scoparia.KNApSAcK Database
Artemisia sericeaLOTUS Database
Artemisia thusculaLOTUS Database
Artemisia vulgarisLOTUS Database
Asarum canadenseLOTUS Database
Asarum faurieiLOTUS Database
Asarum heterotropoides var.mandsuricumKNApSAcK Database
Asarum sieboldiiKNApSAcK Database
Asarum yakusimenseLOTUS Database
Aster scaberLOTUS Database
Athamanta macedonicaLOTUS Database
Aucoumea klaineanaLOTUS Database
Austrobaileya scandensLOTUS Database
Azadirachta indicaKNApSAcK Database
Baccharis dracunculifoliaLOTUS Database
Baeckea frutescens-
Bellis perennisLOTUS Database
Betonica macranthaLOTUS Database
Bistorta manshuriensisLOTUS Database
Blepharocalyx tweedieiLOTUS Database
Boronia latipinnaLOTUS Database
Boswellia sacraLOTUS Database
Boswellia serrataLOTUS Database
Bothriochloa bladhiiLOTUS Database
Bunium persicumLOTUS Database
Bupleurum fruticescensLOTUS Database
Bupleurum fruticosumLOTUS Database
Bupleurum gibraltaricumLOTUS Database
Caesulia axillarisLOTUS Database
Calamintha nepeta subsp. glandulosaKNApSAcK Database
Callistemon linearisLOTUS Database
Callistemon rigidusLOTUS Database
Callitropsis nootkatensisLOTUS Database
Calyptranthes spruceanaLOTUS Database
Canella winteranaLOTUS Database
Cannabis sativaCannabisDB
      Not Available
Capsicum annuumFooDB
Carthamus tinctoriusFooDB
Carum carviFooDB
Carum copticumKNApSAcK Database
Centaurea benedictaLOTUS Database
Centaurea sessilisKNApSAcK Database
Centaurea solstitialisLOTUS Database
Centratherum punctatumLOTUS Database
Chaerophyllum macrospermumLOTUS Database
Chamaecyparis obtusaLOTUS Database
Chamaecyparis pisiferaLOTUS Database
Chamaemelum nobileFooDB
Chenopodium ambrosioidesKNApSAcK Database
Chenopodium multifidumLOTUS Database
Chiliadenus lopadusanusLOTUS Database
Chromolaena odorataLOTUS Database
Chrysanthemum indicumLOTUS Database
Cinnamomum aromaticumFooDB
Cinnamomum burmanniLOTUS Database
Cinnamomum camphoraLOTUS Database
Cinnamomum illicioidesKNApSAcK Database
Cinnamomum tamalaLOTUS Database
Cinnamomum verumFooDB
Cistus albidusKNApSAcK Database
Cistus incanusLOTUS Database
Citrus aurantifoliaKNApSAcK Database
Citrus aurantiifoliaFooDB
Citrus aurantiumKNApSAcK Database
Citrus grandisKNApSAcK Database
Citrus hystrixKNApSAcK Database
Citrus iyoLOTUS Database
Citrus junosLOTUS Database
Citrus limonKNApSAcK Database
Citrus maximaFooDB
Citrus medicaLOTUS Database
Citrus natsudaidaiLOTUS Database
Citrus paradisiKNApSAcK Database
Citrus reticulataKNApSAcK Database
Citrus sinensisKNApSAcK Database
Citrus unshiuLOTUS Database
Citrus wilsoniiLOTUS Database
Citrus X sinensis (L.) Osbeck (pro. sp.)FooDB
Cleistopholis patensLOTUS Database
Cleonia lusitanicaLOTUS Database
Clinopodium browneiLOTUS Database
Clinopodium gilliesiiLOTUS Database
Clinopodium grandiflorumLOTUS Database
Clinopodium serpyllifoliumLOTUS Database
Clinopodium suaveolensLOTUS Database
Coleus aegyptiacusLOTUS Database
Coleus amboinicusLOTUS Database
Coleus aromaticusPlant
Commiphora africanaLOTUS Database
Commiphora gurrehLOTUS Database
Conobea scoparioidesLOTUS Database
Conyza newiiKNApSAcK Database
Coriandrum sativumLOTUS Database
Coriandrum sativum L.FooDB
Coridothymus capitatusKNApSAcK Database
Corymbia maculataLOTUS Database
Cotinus coggygriaLOTUS Database
Crithmum maritimumLOTUS Database
Crocus sativusFooDB
Croton conduplicatusLOTUS Database
Croton sarcopetalusLOTUS Database
Cryptomeria japonicaLOTUS Database
Cryptotaenia japonicaLOTUS Database
Cuminum cyminumKNApSAcK Database
Cuminum cyminum L.KNApSAcK Database
Cupressus sempervirensLOTUS Database
Curcuma amanda RoxbKNApSAcK Database
Curcuma longaFooDB
Curcuma manggaKNApSAcK Database
Curcuma pierreanaLOTUS Database
Curcuma xanthorrhizaKNApSAcK Database
Cyclotrichium niveumLOTUS Database
Cymbopogon flexuosusLOTUS Database
Cymbopogon martiniiLOTUS Database
Cyperus rotundusPlant
Cyperus rotundus L.KNApSAcK Database
Daucus carotaKNApSAcK Database
Daucus carota ssp. sativusFooDB
Dicyclophora persica-
Diplotaenia cachrydifoliaLOTUS Database
Dittrichia graveolensKNApSAcK Database
Dysphania ambrosioidesPlant
Echinophora tenuifoliaLOTUS Database
Echinophora tournefortiiLOTUS Database
Elettaria cardamomumFooDB
Elsholtzia blandaLOTUS Database
Elsholtzia ciliataLOTUS Database
Elsholtzia fruticosaLOTUS Database
Elsholtzia pilosaLOTUS Database
Erigeron canadensisLOTUS Database
Erigeron philadelphicusLOTUS Database
Espeletia timotensisLOTUS Database
Etlingera elatiorLOTUS Database
Eucalyptus aggregataKNApSAcK Database
Eucalyptus albaKNApSAcK Database
Eucalyptus angulosaLOTUS Database
Eucalyptus apodophyllaLOTUS Database
Eucalyptus brassianaLOTUS Database
Eucalyptus bridgesianaLOTUS Database
Eucalyptus camaldulensisKNApSAcK Database
Eucalyptus citriodoraKNApSAcK Database
Eucalyptus cloezianaLOTUS Database
Eucalyptus crenulataLOTUS Database
Eucalyptus cunninghamiiLOTUS Database
Eucalyptus dealbataLOTUS Database
Eucalyptus degluptaKNApSAcK Database
Eucalyptus delegatensisLOTUS Database
Eucalyptus globulusKNApSAcK Database
Eucalyptus gomphocephalaKNApSAcK Database
Eucalyptus grandisKNApSAcK Database
Eucalyptus microthecaKNApSAcK Database
Eucalyptus mitchellianaLOTUS Database
Eucalyptus nitensKNApSAcK Database
Eucalyptus nova-anglicaLOTUS Database
Eucalyptus porosaLOTUS Database
Eucalyptus pulverulentaLOTUS Database
Eucalyptus radiataLOTUS Database
Eucalyptus robustaKNApSAcK Database
Eucalyptus salignaKNApSAcK Database
Eucalyptus sideroxylonLOTUS Database
Eucalyptus tereticornisKNApSAcK Database
Eupatorium cannabinumLOTUS Database
Eupatorium capillifoliumLOTUS Database
Eupatorium fortuneiKNApSAcK Database
Falcaria vulgarisKNApSAcK Database
Ferula jaeschkeanaLOTUS Database
Ferulago nodosaLOTUS Database
Ferulago thirkeanaLOTUS Database
Ficus caricaFooDB
Foeniculum vulgareFooDB
Forsythia suspensaKNApSAcK Database
Geum heterocarpumLOTUS Database
Ginkgo bilobaFooDB
Glycyrrhiza glabraLOTUS Database
Grindelia hirsutulaLOTUS Database
Guatteria hispidaPlant
Guatteriopsis hispidaKNApSAcK Database
Hedyosmum mexicanumLOTUS Database
Helianthus annuus L.FooDB
Helichrysum odoratissimumLOTUS Database
Heracleum dissectumLOTUS Database
Heracleum persicumLOTUS Database
Hesperozygis rhododonLOTUS Database
Heterotheca subaxillarisLOTUS Database
Houttuynia cordataKNApSAcK Database
Hypericum hyssopifoliumLOTUS Database
Hyptis goyazensisLOTUS Database
Hyptis suaveolensLOTUS Database
Hyssopus officinalis L.FooDB
Hyssopus seravschanicusLOTUS Database
Illicium verumFooDB
Inula racemosaLOTUS Database
Isodon melissoidesLOTUS Database
Isodon rubescensPlant
Juniperus communisLOTUS Database
Juniperus drupaceaLOTUS Database
Juniperus durangensisLOTUS Database
Juniperus monticolaLOTUS Database
Juniperus occidentalis HOOK.LOTUS Database
Juniperus oxycedrusLOTUS Database
Juniperus rigidaKNApSAcK Database
Kunzea salinaLOTUS Database
Kunzea sinclairiiLOTUS Database
Laggera alataLOTUS Database
Lagoecia cuminoidesLOTUS Database
Lantana camaraKNApSAcK Database
Lantana strigocamaraLOTUS Database
Lantana ukambensisLOTUS Database
Larix gmeliniLOTUS Database
Larix kaempferiLOTUS Database
Larix sibiricaLOTUS Database
Larix sukaczewiiLOTUS Database
Laurus nobilisLOTUS Database
Laurus nobilis L.FooDB
Lavandin abrialis-
Lavandula angustifoliaKNApSAcK Database
Lavandula canarien-sisKNApSAcK Database
Lavandula gibsoniKNApSAcK Database
Lavandula latifoliaKNApSAcK Database
Lavandula multifidaKNApSAcK Database
Lavandula stoechasKNApSAcK Database
Ledum palustreLOTUS Database
Leonotis leonurusLOTUS Database
Lepechinia chamaedryoidesLOTUS Database
Leptospermum scopariumKNApSAcK Database
Levisticum officinaleFooDB
Libocedrus bidwilliiLOTUS Database
Ligusticum porteriLOTUS Database
Lindera aggregataLOTUS Database
Lippia chevalieriKNApSAcK Database
Lippia graveolensLOTUS Database
Lippia multifloraKNApSAcK Database
Lippia nodifloraLOTUS Database
Lippia origanoidesLOTUS Database
Lippia rehmanniiLOTUS Database
Lippia ukambensisKNApSAcK Database
Liquidambar styracifluaLOTUS Database
Litchi chinensisLOTUS Database
Litsea cubebaKNApSAcK Database
Litsea glaucescensLOTUS Database
Magnolia officinalisKNApSAcK Database
Malus domesticaLOTUS Database
Mangifera indicaKNApSAcK Database
Marrubium vulgare L.KNApSAcK Database
Matricaria chamomillaLOTUS Database
Melaleuca alternifoliaLOTUS Database
Melaleuca leucadendra L.KNApSAcK Database
Melaleuca linariifoliaLOTUS Database
Melia azadirachKNApSAcK Database
Melia azedarachPlant
Melissa officinalis L.FooDB
Mentha aquaticaFooDB
Mentha arvensisFooDB
Mentha arvensis L.KNApSAcK Database
Mentha piperitaLOTUS Database
Mentha piperita L.KNApSAcK Database
Mentha rotundifoliaLOTUS Database
Mentha spicataFooDB
Mentha verticillataLOTUS Database
Mentha x piperitaFooDB
Micromeria bifloraLOTUS Database
Micromeria cristataLOTUS Database
Micromeria maderensisLOTUS Database
Micromeria myrtifoliaLOTUS Database
Mikania cordifoliaLOTUS Database
Minthostachys andinaLOTUS Database
Molopospermum peloponnesiacumLOTUS Database
Momordica charantiaFooDB
Monarda citriodoraLOTUS Database
Monarda fistulosaLOTUS Database
Monodora myristicaKNApSAcK Database
Moringa oleiferaPlant
Moringa peregrinaPlant
Mosla cavalerieiLOTUS Database
Mosla chinensisLOTUS Database
Mosla diantheraKNApSAcK Database
Myrcianthes fragransLOTUS Database
Myrciaria floribundaLOTUS Database
Myristica fragransFooDB
Myrtus communisKNApSAcK Database
Narcissus tazettaLOTUS Database
Nasutitermes nigricepsLOTUS Database
Nepeta crispaLOTUS Database
Nepeta nepetellaLOTUS Database
Nepeta nudaLOTUS Database
Nepeta racemosaLOTUS Database
Nigella sativaLOTUS Database
Nigella sativa LKNApSAcK Database
Notopterygium forbesiiKNApSAcK Database
Ocimum americanumLOTUS Database
Ocimum basilicumFooDB
Ocimum gratissimumLOTUS Database
Ocotea veraguensisKNApSAcK Database
Oenanthe aquaticaLOTUS Database
Origanum acutidensLOTUS Database
Origanum adanenseLOTUS Database
Origanum cordifoliumLOTUS Database
Origanum dictamnusLOTUS Database
Origanum majoranaFooDB
Origanum majoricumLOTUS Database
Origanum minutiflorumLOTUS Database
Origanum onitesFooDB
Origanum sipyleumLOTUS Database
Origanum syriacumLOTUS Database
Origanum vulgareFooDB
Osbornia octodontaLOTUS Database
Osmorhiza aristataLOTUS Database
Parthenium argentatumLOTUS Database
Pastinaca sativaFooDB
Pectis elongataLOTUS Database
Pelargonium capitatumKNApSAcK Database
Pelargonium citronellumLOTUS Database
Pelargonium endlicherianumLOTUS Database
Pelargonium graveolensLOTUS Database
Pelargonium quercifoliumKNApSAcK Database
Pelargonium tomentosumKNApSAcK Database
Pelargonium vitifoliumLOTUS Database
Perilla frutescensLOTUS Database
Perilla frutescens var.argutaKNApSAcK Database
Petasites albusKNApSAcK Database
Petasites hybridusKNApSAcK Database
Petroselinum crispumFooDB
Peucedanum zenkeriLOTUS Database
Phagnalon sordidumKNApSAcK Database
Phaseolus vulgarisLOTUS Database
Picea abiesLOTUS Database
Picea glehniiLOTUS Database
Picea koraiensisLOTUS Database
Picea obovataLOTUS Database
Picea rubensLOTUS Database
Pieris napiLOTUS Database
Pimenta dioicaFooDB
Pimenta racemosaLOTUS Database
Pimpinella anisumLOTUS Database
Pimpinella serbicaLOTUS Database
Pinus aristataLOTUS Database
Pinus cembroidesLOTUS Database
Pinus flexilisLOTUS Database
Pinus halepensisKNApSAcK Database
Pinus merkusiiLOTUS Database
Pinus mugo subsp. MugoKNApSAcK Database
Pinus pumilaLOTUS Database
Pinus sibiricaKNApSAcK Database
Pinus sylvestrisLOTUS Database
Piper arboreumKNApSAcK Database
Piper auritumLOTUS Database
Piper betleLOTUS Database
Piper fimbriulatumKNApSAcK Database
Piper gibbilimbumLOTUS Database
Piper guineenseLOTUS Database
Piper marginatumLOTUS Database
Piper nigrumKNApSAcK Database
Piper nigrum L.FooDB
Piper obliquumKNApSAcK Database
Piper regnelliiLOTUS Database
Piper sylvestreLOTUS Database
Piper vitaceumLOTUS Database
Pistacia integerrimaLOTUS Database
Pistacia veraLOTUS Database
Pittosporum balfouriiLOTUS Database
Plagiochila rutilansLOTUS Database
Plectranthus barbatusPlant
Plectranthus marrubioidesKNApSAcK Database
Poliomintha incanaLOTUS Database
Polygala senegaLOTUS Database
Porophyllum ruderaleLOTUS Database
Prangos uechtritziiLOTUS Database
Prangos ulopteraLOTUS Database
Prostanthera ovalifoliaLOTUS Database
Protium heptaphyllumLOTUS Database
Prunus armeniacaFooDB
Prunus armenicaKNApSAcK Database
Psiadia altissimaLOTUS Database
Psidium salutareLOTUS Database
Pteronia incanaLOTUS Database
Ptychopetalum olacoidesLOTUS Database
Pycnanthemum floridanumLOTUS Database
Quercus cocciferaKNApSAcK Database
Quercus ilexLOTUS Database
Rabdosia rubescensKNApSAcK Database
Rhanterium epapposumLOTUS Database
Rhaponticum carthamoidesKNApSAcK Database
Rhodiola roseaPlant
Rhodiola rosea L.KNApSAcK Database
Rhododendron dauricumLOTUS Database
Rhododendron groenlandicumLOTUS Database
Ribes nigrumFooDB
Rosmarinus officinalisKNApSAcK Database
Ruta angustifoliaLOTUS Database
Salvia absconditifloraLOTUS Database
Salvia africana-luteaLOTUS Database
Salvia caespitosaLOTUS Database
Salvia cuspidataLOTUS Database
Salvia dorisianaLOTUS Database
Salvia fruticosaLOTUS Database
Salvia hydrangeaLOTUS Database
Salvia munziiLOTUS Database
Salvia officinalisFooDB
Salvia rosmarinusFooDB
Salvia sclareaLOTUS Database
Salvia syriacaLOTUS Database
Salvia tomentosaLOTUS Database
Santolina chamaecyparissusLOTUS Database
Sassafras albidumLOTUS Database
Satureja bachtiaricaLOTUS Database
Satureja cuneifoliaLOTUS Database
Satureja hortensis L.FooDB
Satureja montanaFooDB
Satureja parnassicaLOTUS Database
Satureja spicigeraLOTUS Database
Satureja thymbraKNApSAcK Database
Saussurea costusPlant
Saussurea lappaKNApSAcK Database
Saxifraga stoloniferaLOTUS Database
Saxifraga stolonifera Meerb.KNApSAcK Database
Scalesia asperaLOTUS Database
Schinus molleLOTUS Database
Schinus terebinthusKNApSAcK Database
Schisandra chinensisKNApSAcK Database
Schizonepeta tenuifoliaKNApSAcK Database
Senecio vulgarisKNApSAcK Database
Sequoia sempervirensLOTUS Database
Sequoiadendron giganteumLOTUS Database
Sideritis athoaLOTUS Database
Sideritis chamaedrifoliaLOTUS Database
Sideritis perfoliataLOTUS Database
Sideritis romanaLOTUS Database
Sideritis tragoriganumLOTUS Database
Sium latifoliumLOTUS Database
Smallanthus fruticosusLOTUS Database
Solanecio biafraeLOTUS Database
Solanum stuckertiiLOTUS Database
Solidago canadensisLOTUS Database
Solidago giganteaLOTUS Database
Solidago odoraLOTUS Database
Steganotaenia araliaceaLOTUS Database
Stevia rebaudianaLOTUS Database
Syzygium nervosumLOTUS Database
Syzygium samarangenseLOTUS Database
Tagetes minutaLOTUS Database
Tambourissa leptophyllaLOTUS Database
Tanacetum macrophyllumKNApSAcK Database
Tanacetum millefoliumLOTUS Database
Tanacetum partheniumLOTUS Database
Tanacetum vulgareKNApSAcK Database
Tarchonanthus camphoratusKNApSAcK Database
Tessaria fastigiataLOTUS Database
Tetradenia ripariaKNApSAcK Database
Teucrium kotschyanumLOTUS Database
Teucrium oxylepisLOTUS Database
Teucrium poliumLOTUS Database
Thapsia garganicaLOTUS Database
Thapsia maximaLOTUS Database
Thuja occidentalisLOTUS Database
Thuja standishiiLOTUS Database
Thujopsis dolabrataLOTUS Database
Thymbra capitataLOTUS Database
Thymbra spicataLOTUS Database
Thymus algeriensisPlant
Thymus broussonetiiPlant
Thymus broussonettiPlant
Thymus capitatusKNApSAcK Database
Thymus caramanicusPlant
Thymus cilicicusLOTUS Database
Thymus citriodorusLOTUS Database
Thymus daenensisPlant
Thymus eigiiLOTUS Database
Thymus kotschyanusLOTUS Database
Thymus longicaulisLOTUS Database
Thymus magnusKNApSAcK Database
Thymus maroccanusPlant
Thymus piperellaKNApSAcK Database
Thymus praecosPlant
Thymus pulegioidesLOTUS Database
Thymus quinquecostatusKNApSAcK Database
Thymus revolutusLOTUS Database
Thymus satureioidesLOTUS Database
Thymus sibthorpiiLOTUS Database
Thymus sipyleusLOTUS Database
Thymus vulgarisKNApSAcK Database
Thymus zygioidesLOTUS Database
Toddalia asiaticaLOTUS Database
Trachyspermum ammiLOTUS Database
Trachyspermum anethifoliumLOTUS Database
Tricholoma matsutakeLOTUS Database
Trichostema dichotomumLOTUS Database
Trichostema lanceolatumKNApSAcK Database
Trifolium pratensePlant
Trifolium repensPlant
Trifolium repens L.KNApSAcK Database
Ulva pertusa-
Umbellularia californicaLOTUS Database
Urolepis hecatanthaLOTUS Database
Uvaria chamaeLOTUS Database
Vaccinium angustifoliumFooDB
    • Lugemwa, F. N., Lwande, W., Bentley, M. D., Mendel, M. J., and Alford, A. R. (1989). Volatiles of...
Vaccinium corymbosumLOTUS Database
Vaccinium vitis-idaeaLOTUS Database
Valeriana jatamansiPlant
Valeriana jatamansiiKNApSAcK Database
Valeriana officinalisLOTUS Database
Valeriana officinalis var.latifoliaKNApSAcK Database
Vetiveria zizanioidesLOTUS Database
Virola surinamensisLOTUS Database
Vitex agnus-castusLOTUS Database
Vitex negundoLOTUS Database
Vitis rotundifoliaLOTUS Database
Vitis viniferaLOTUS Database
Xanthium strumariumLOTUS Database
Xenophyllum poposumLOTUS Database
Xylopia aethiopicaKNApSAcK Database
Xylopia aromaticaLOTUS Database
Xylopia parvifloraKNApSAcK Database
Zanthoxylum armatumLOTUS Database
Zanthoxylum chalybeumLOTUS Database
Zanthoxylum schinifoliumLOTUS Database
Zanthoxylum simulansLOTUS Database
Zataria multifloraLOTUS Database
Zingiber miogaLOTUS Database
Zingiber officinaleKNApSAcK Database
Zingiber zerumbetLOTUS Database
Zinnia elegansLOTUS Database
Species Where Detected
Species NameSourceReference
Homo sapiens (Urine)KNApSAcK Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAromatic monoterpenoids
Alternative Parents
Substituents
  • Monocyclic monoterpenoid
  • Aromatic monoterpenoid
  • P-cymene
  • Phenylpropane
  • Cumene
  • Toluene
  • Benzenoid
  • Monocyclic benzene moiety
  • Aromatic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-68.9 °CNot Available
Boiling Point176.00 to 178.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.023 mg/mL at 25 °CNot Available
LogP4.10Hansch CH, Leo A and Hoekman DH. "Exploring QSAR: Hydrophobic, Electronic, and Steric Constraints. Volume 1" ACS Publications (1995).
Predicted Properties
PropertyValueSource
Water Solubility0.017 g/LALOGPS
logP4.17ALOGPS
logP3.73ChemAxon
logS-3.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity45.29 m³·mol⁻¹ChemAxon
Polarizability17 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0005805
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB017358
KNApSAcK IDC00003040
Chemspider ID7183
KEGG Compound IDC06575
BioCyc IDCPD-1001
BiGG IDNot Available
Wikipedia LinkP-cymene
METLIN IDNot Available
PubChem Compound7463
PDB IDNot Available
ChEBI ID28768
Good Scents IDrw1032712
References
General References
  1. Thompson JD, Chalchat JC, Michet A, Linhart YB, Ehlers B: Qualitative and quantitative variation in monoterpene co-occurrence and composition in the essential oil of Thymus vulgaris chemotypes. J Chem Ecol. 2003 Apr;29(4):859-80. [PubMed:12775148 ]
  2. Nishio T, Patel A, Wang Y, Lau PC: Biotransformations catalyzed by cloned p-cymene monooxygenase from Pseudomonas putida F1. Appl Microbiol Biotechnol. 2001 Apr;55(3):321-5. [PubMed:11341314 ]
  3. Johnson CB, Kazantzis A, Skoula M, Mitteregger U, Novak J: Seasonal, populational and ontogenic variation in the volatile oil content and composition of individuals of Origanum vulgare subsp. Hirtum, assessed by GC headspace analysis and by SPME sampling of individual oil glands. Phytochem Anal. 2004 Sep-Oct;15(5):286-92. doi: 10.1002/pca.780. [PubMed:15508832 ]
  4. Abu-Lafi S, Odeh I, Dewik H, Qabajah M, Hanus LO, Dembitsky VM: Thymol and carvacrol production from leaves of wild Palestinian Majorana syriaca. Bioresour Technol. 2008 Jun;99(9):3914-8. doi: 10.1016/j.biortech.2007.07.042. Epub 2007 Sep 10. [PubMed:17826989 ]