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Showing NP-Card for 2-(4-methylphenyl)propan-1-ol (NP0160279)

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Record Information
Version2.0
Created at2022-09-02 18:11:39 UTC
Updated at2022-09-02 18:11:40 UTC
NP-MRD IDNP0160279
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-(4-methylphenyl)propan-1-ol
Description2-(4-Methylphenyl)-1-propanol, also known as p-cymen-9-ol or 2-(p-tolyl)-1-propanol, belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. 2-(4-Methylphenyl)-1-propanol is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 2-(4-Methylphenyl)-1-propanol has been detected, but not quantified in, fruits. 2-(4-methylphenyl)propan-1-ol is found in Daucus carota, Picradeniopsis schaffneri and Tanacetum longifolium. This could make 2-(4-methylphenyl)-1-propanol a potential biomarker for the consumption of these foods.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0160279 (2-(4-methylphenyl)propan-1-ol)

Cymen-9-ol (p-)
  Mrv1572001071617202D          

 11 11  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5  8  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
Download

3D MOL for NP0160279 (2-(4-methylphenyl)propan-1-ol)

     RDKit          3D

 25 25  0  0  0  0  0  0  0  0999 V2000
    3.9940   -0.0210   -0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5198    0.0125   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8915    1.2309   -0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5158    1.2959    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2887    0.1693    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7616    0.3087    0.1450 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3276   -0.3293    1.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4681   -0.3026   -1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8372   -0.0124   -0.8789 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3488   -1.0459    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7407   -1.1311   -0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3282    0.5015   -1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4159    0.5087    0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3795   -1.0585   -0.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047    2.1410   -0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    2.3019    0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0259    1.3764    0.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5536   -1.4212    1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6633   -0.2248    2.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3059    0.1614    1.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0867    0.0419   -2.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3797   -1.4094   -0.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9734    0.9509   -0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2568   -1.9442    0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2128   -2.1003   -0.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
  6  8  1  0
  8  9  1  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
  3  2  2  0
  2  1  1  0
  2 11  1  0
 11 10  2  0
 10  5  1  0
  7 18  1  0
  7 19  1  0
  7 20  1  0
  6 17  1  1
  8 21  1  0
  8 22  1  0
  9 23  1  0
  4 16  1  0
  3 15  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
 11 25  1  0
 10 24  1  0
M  END
Download

3D SDF for NP0160279 (2-(4-methylphenyl)propan-1-ol)

Cymen-9-ol (p-)
  Mrv1572001071617202D          

 11 11  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5  8  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0160279

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O/c1-8-3-5-10(6-4-8)9(2)7-11/h3-6,9,11H,7H2,1-2H3

> <INCHI_KEY>
CLFDIFDNDWRHJF-UHFFFAOYSA-N

> <FORMULA>
C10H14O

> <MOLECULAR_WEIGHT>
150.221

> <EXACT_MASS>
150.104465071

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
17.895339882039266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-methylphenyl)propan-1-ol

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
2.3729514693333336

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.403987082638242

> <JCHEM_PKA_STRONGEST_BASIC>
-2.622096050054034

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
47.1417

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-methylphenyl)propan-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0160279 (2-(4-methylphenyl)propan-1-ol)

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PDB for NP0160279 (2-(4-methylphenyl)propan-1-ol)
HEADER    PROTEIN                                 07-JAN-16   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Cymen-9-ol (p-)                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JAN-16         0                                  
HETATM    1  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    9   10    5                                                  
CONECT    9    8   11                                                       
CONECT   10    8                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for NP0160279 (2-(4-methylphenyl)propan-1-ol)
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SMILES for NP0160279 (2-(4-methylphenyl)propan-1-ol)
CC(CO)C1=CC=C(C)C=C1
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INCHI for NP0160279 (2-(4-methylphenyl)propan-1-ol)
InChI=1S/C10H14O/c1-8-3-5-10(6-4-8)9(2)7-11/h3-6,9,11H,7H2,1-2H3
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View in JSmol
Synonyms
ValueSource
2-(p-Tolyl)-1-propanolHMDB
b,4-Dimethylbenzeneethanol, 9ciHMDB
beta,4-Dimethyl-benzeneethanolHMDB
p,beta-Dimethyl-phenethyl alcoholHMDB
p-Cymen-9-olHMDB
p-Cymen-9-ol, 8ciHMDB
Chemical FormulaC10H14O
Average Mass150.2210 Da
Monoisotopic Mass150.10447 Da
IUPAC Name2-(4-methylphenyl)propan-1-ol
Traditional Name2-(4-methylphenyl)propan-1-ol
CAS Registry NumberNot Available
SMILES
CC(CO)C1=CC=C(C)C=C1
InChI Identifier
InChI=1S/C10H14O/c1-8-3-5-10(6-4-8)9(2)7-11/h3-6,9,11H,7H2,1-2H3
InChI KeyCLFDIFDNDWRHJF-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Daucus carotaLOTUS Database
Picradeniopsis schaffneriLOTUS Database
Tanacetum longifoliumLOTUS 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
    • 

  • Toluene
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.51ALOGPS
logP2.37ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)15.4ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity47.14 m³·mol⁻¹ChemAxon
Polarizability17.9 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0034846  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013412  
KNApSAcK IDC00037604  
Chemspider ID86073  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound95376  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]