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Showing NP-Card for 2-Phenylethanol (NP0000545)

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Record Information
Version1.0
Created at2012-09-11 18:43:05 UTC
Updated at2022-01-10 16:39:52 UTC
NP-MRD IDNP0000545
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Phenylethanol
Description2-Phenylethanol, also known as benzeneethanol or benzyl carbinol, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. 2-Phenylethanol exists in all living species, ranging from bacteria to humans. 2-Phenylethanol is a bitter, floral, and honey tasting compound. 2-Phenylethanol is found, on average, in the highest concentration within a few different foods, such as red wines, black walnuts, and white wines and in a lower concentration in grape wines, sweet basils, and peppermints. 2-Phenylethanol has also been detected, but not quantified, in several different foods, such as asparagus, allspices, fruits, horned melons, and lemons. 2-Phenylethanol, with regard to humans, has been found to be associated with several diseases such as ulcerative colitis, pervasive developmental disorder not otherwise specified, and autism. 2-Phenylethanol has also been linked to the inborn metabolic disorder celiac disease. A primary alcohol that is ethanol substituted by a phenyl group at position 2.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0000545 (2-Phenylethanol)


  Mrv1652309272007412D          

  9  9  0  0  0  0            999 V2000
    0.5801    1.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    0.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5801    0.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946    0.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092    1.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235    1.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4378    1.9294    0.0000 O   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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
Download

3D MOL for NP0000545 (2-Phenylethanol)

HMDB0033944
     RDKit          3D
2-Phenylethanol
 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.0078    1.2432    0.9399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3254    0.0917    0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4447    0.0094   -1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338   -0.0370   -0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7186    1.0928   -0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302    0.9829    0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6146   -0.2355    0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8515   -1.3644    0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5488   -1.2604   -0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9272    1.0372    1.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4123    0.1250   -0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0815   -0.7741    0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6825   -0.9425   -1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6031    0.8806   -1.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2585    2.0478   -0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991    1.8693    0.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360   -0.2988    0.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056   -2.3237    0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0449   -2.1436   -0.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
M  END
Download

3D SDF for NP0000545 (2-Phenylethanol)


  Mrv1652309272007412D          

  9  9  0  0  0  0            999 V2000
    0.5801    1.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    0.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5801    0.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946    0.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092    1.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235    1.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4378    1.9294    0.0000 O   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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0000545

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2

> <INCHI_KEY>
WRMNZCZEMHIOCP-UHFFFAOYSA-N

> <FORMULA>
C8H10O

> <MOLECULAR_WEIGHT>
122.1644

> <EXACT_MASS>
122.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.867704086240545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-phenylethan-1-ol

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
1.4945572536666667

> <ALOGPS_LOGS>
-1.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.88195457126324

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4130330705294574

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
37.6289

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenylethanol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0000545 (2-Phenylethanol)

HMDB0033944
     RDKit          3D
2-Phenylethanol
 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.0078    1.2432    0.9399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3254    0.0917    0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4447    0.0094   -1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338   -0.0370   -0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7186    1.0928   -0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302    0.9829    0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6146   -0.2355    0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8515   -1.3644    0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5488   -1.2604   -0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9272    1.0372    1.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4123    0.1250   -0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0815   -0.7741    0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6825   -0.9425   -1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6031    0.8806   -1.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2585    2.0478   -0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991    1.8693    0.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360   -0.2988    0.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056   -2.3237    0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0449   -2.1436   -0.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
M  END
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PDB for NP0000545 (2-Phenylethanol)

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       1.083   3.602   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.250   2.832   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.250   1.291   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.083   0.521   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.417   1.291   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.417   2.832   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.750   3.602   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.084   2.832   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.417   3.602   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for NP0000545 (2-Phenylethanol)

COMPND    HMDB0033944
HETATM    1  O1  UNL     1      -2.008   1.243   0.940  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.325   0.092   0.222  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.445   0.009  -1.009  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.034  -0.037  -0.512  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.719   1.093  -0.306  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.030   0.983   0.160  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.615  -0.235   0.426  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.851  -1.364   0.216  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.549  -1.260  -0.246  1.00  0.00           C  
HETATM   10  H1  UNL     1      -1.927   1.037   1.896  1.00  0.00           H  
HETATM   11  H2  UNL     1      -3.412   0.125  -0.051  1.00  0.00           H  
HETATM   12  H3  UNL     1      -2.081  -0.774   0.849  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.683  -0.943  -1.512  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.603   0.881  -1.672  1.00  0.00           H  
HETATM   15  H6  UNL     1       0.259   2.048  -0.515  1.00  0.00           H  
HETATM   16  H7  UNL     1       2.599   1.869   0.314  1.00  0.00           H  
HETATM   17  H8  UNL     1       3.636  -0.299   0.787  1.00  0.00           H  
HETATM   18  H9  UNL     1       2.306  -2.324   0.423  1.00  0.00           H  
HETATM   19  H10 UNL     1      -0.045  -2.144  -0.410  1.00  0.00           H  
CONECT    1    2   10
CONECT    2    3   11   12
CONECT    3    4   13   14
CONECT    4    5    5    9
CONECT    5    6   15
CONECT    6    7    7   16
CONECT    7    8   17
CONECT    8    9    9   18
CONECT    9   19
END
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SMILES for NP0000545 (2-Phenylethanol)

OCCC1=CC=CC=C1
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INCHI for NP0000545 (2-Phenylethanol)

InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2
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View in JSmolView NMR Assignments
Synonyms
ValueSource
2-HydroxyethylbenzeneChEBI
2-PEAChEBI
2-PHENYL-ethanolChEBI
BenzeneethanolChEBI
BenzylmethanolChEBI
beta-PEAChEBI
beta-Phenethyl alcoholChEBI
beta-PhenylethanolChEBI
beta-Phenylethyl alcoholChEBI
Phenethyl alcoholChEBI
Phenylethyl alcoholChEBI
b-PEAGenerator
Β-peaGenerator
b-Phenethyl alcoholGenerator
Β-phenethyl alcoholGenerator
b-PhenylethanolGenerator
Β-phenylethanolGenerator
b-Phenylethyl alcoholGenerator
Β-phenylethyl alcoholGenerator
1-Phenyl-2-ethanolHMDB
2-PhenethanolHMDB
2-Phenethyl alcoholHMDB
2-PhenyIethanolHMDB
2-Phenylethyl alcoholHMDB
b-HydroxyethylbenzeneHMDB
Benzeneethanol, 9ciHMDB
BenzenethanolHMDB
Benzyl carbinolHMDB
Benzyl ethyl alcoholHMDB
Benzyl-methanolHMDB
BenzylcarbinolHMDB
beta -HydroxyethylbenzeneHMDB
FEMA 2858HMDB
HydroxyethylbenzeneHMDB
PhenethanolHMDB
Phenethyl alcohol, 8ci, banHMDB
Phenyl ethyl alcoholHMDB
Phenyl-ethanolHMDB
PhenylethanolHMDB
Phenylethyl alcohol, usanHMDB
Alcohol, phenylethylHMDB
Alcohol, phenethylHMDB
beta PhenylethanolHMDB
2 PhenylethanolHMDB
Carbinol, benzylHMDB
Chemical FormulaC8H10O
Average Mass122.1644 Da
Monoisotopic Mass122.07316 Da
IUPAC Name2-phenylethan-1-ol
Traditional Namephenylethanol
CAS Registry Number60-12-8
SMILES
OCCC1=CC=CC=C1
InChI Identifier
InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChI KeyWRMNZCZEMHIOCP-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, simulated)Ahselim2022-01-10View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, experimental)Ahselim2022-01-10View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
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 NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 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 NMR1H NMR Spectrum (1D, 300 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 NMR1H NMR Spectrum (1D, 400 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 NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 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 NMR1H NMR Spectrum (1D, 700 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 NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 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
Not Available
Species
Species of Origin
Species NameSourceReference
Achillea abrotanoidesLOTUS Database
Actaea simplexLOTUS Database
Actinida polygana-
Agathosma betulinaLOTUS Database
Ambrosiozyma monosporaLOTUS Database
Amorphophallus eichleriLOTUS Database
Anthriscus sylvestrisLOTUS Database
Artemisia capillarisLOTUS Database
Aspalathus linearisLOTUS Database
Aster scaberLOTUS Database
Averrhoa carambolaLOTUS Database
Azadirachta indicaLOTUS Database
Basella albaLOTUS Database
Bellis perennisLOTUS Database
Bidens pilosaLOTUS Database
Brassica hirtaKNApSAcK Database
Brassica rapaLOTUS Database
Camellia sinensisLOTUS Database
Cananga odorataLOTUS Database
Cannabis sativaCannabisDB
      Not Available
Castanopsis cuspidataLOTUS Database
Cedronella canariensisLOTUS Database
Centaurea benedictaLOTUS Database
Cichorium endiviaLOTUS Database
Cinnamomum aromaticumFooDB
Cinnamomum verumFooDB
Citrullus lanatusFooDB
Citrus aurantifoliaKNApSAcK Database
Citrus aurantiifoliaFooDB
Citrus aurantiumKNApSAcK Database
Citrus hystrixKNApSAcK Database
Citrus limonKNApSAcK Database
Citrus paradisiKNApSAcK Database
Citrus reticulataKNApSAcK Database
Citrus spp.KNApSAcK Database
Coffea arabicaKNApSAcK Database
Coffea arabica L.Plant
Coffea canephoraKNApSAcK Database
Conyza newiiKNApSAcK Database
Crocus sativusFooDB
Cynara cardunculusLOTUS Database
Dactylanthus tayloriiLOTUS Database
Daphne odoraLOTUS Database
Decalepis hamiltoniiLOTUS Database
Eremothecium ashbyiLOTUS Database
Eremothecium gossypiiLOTUS Database
Erucaria microcarpaLOTUS Database
Fusarium solaniLOTUS Database
Gaillardia aestivalisLOTUS Database
Glycine maxFooDB
Glycyrrhiza glabraLOTUS Database
Gonioctena viminalisLOTUS Database
Gossypium hirsutumLOTUS Database
Gymnodinium nagasakienseLOTUS Database
Heracleum canescensKNApSAcK Database
Hesperis matronalisKNApSAcK Database
Hyssopus officinalis L.FooDB
Inula racemosaLOTUS Database
Ips cembraeLOTUS Database
Jasminum polyanthumLOTUS Database
Juglans nigraLOTUS Database
Juglans nigra L.FooDB
Lavandula stoechasLOTUS Database
Lawsonia inermisPlant
Ligusticum elatumKNApSAcK Database
Lippia nodifloraLOTUS Database
Litsea cubebaKNApSAcK Database
Lonicera japonicaKNApSAcK Database
Malus domesticaLOTUS Database
Medicago sativaKNApSAcK Database
Melissa officinalisLOTUS Database
Melissa officinalis L.FooDB
Mentha spicataFooDB
Mentha x piperitaFooDB
Murraya paniculataKNApSAcK Database
Myrtus communisLOTUS Database
Nicotiana bonariensisKNApSAcK Database
Nicotiana langsdorffiiKNApSAcK Database
Ocimum basilicumFooDB
Ophrys x arachnitiformisLOTUS Database
Osmorhiza aristataLOTUS Database
Paeonia anomalaLOTUS Database
Paeonia lactifloraLOTUS Database
Paeonia suffruticosaLOTUS Database
Passiflora incarnataLOTUS Database
Peristeria elataLOTUS Database
Petroselinum crispumKNApSAcK Database
Phomopsis velataLOTUS Database
Pichia membranifaciensLOTUS Database
PinusFooDB
Pinus spp.KNApSAcK Database
Piper longumKNApSAcK Database
Platostoma africanumLOTUS Database
Plumeria rubraLOTUS Database
Polygala senegaLOTUS Database
Populus albaLOTUS Database
Populus ciliataLOTUS Database
Populus tremuloidesKNApSAcK Database
Primula halleriPlant
Prunus armeniacaLOTUS Database
Prunus cerasusLOTUS Database
Prunus dulcisFooDB
Prunus yedoensisLOTUS Database
Pyrus communisFooDB
    • Christian Chervin, Jim Speirs, Brian Loveys, Brian D Patterson. Influence of low oxygen storage o...
Rhanterium epapposumLOTUS Database
Rhodiola roseaPlant
Rhodiola rosea L.KNApSAcK Database
Robinia pseudoacaciaLOTUS Database
Rosa centifoliaLOTUS Database
Rosa damascenaLOTUS Database
Rosa gallicaLOTUS Database
Rosa rugosaKNApSAcK Database
Rosmarinus officinalisKNApSAcK Database
Rubus idaeusFooDB
Salvia rosmarinusPlant
Sambucus nigraFooDB
Sauromatum venosumLOTUS Database
Saussurea involucrataLOTUS Database
Scutellaria baicalensisLOTUS Database
Sergia lucensLOTUS Database
Silene latifoliaKNApSAcK Database
Sinapis albaFooDB
Solanum stuckertiiLOTUS Database
Sphagneticola trilobataLOTUS Database
Streptomyces fimicariusLOTUS Database
Swertia japonicaLOTUS Database
Syzygium jambosLOTUS Database
Tagetes minutaKNApSAcK Database
Tanacetum partheniumLOTUS Database
Theobroma cacaoLOTUS Database
Tilia L.FooDB
Trifolium pratenseLOTUS Database
Triticum aestivumLOTUS Database
Tussilago farfaraLOTUS Database
Vaccinium corymbosumFooDB
Vaccinium myrtillusFooDB
Vaccinium vitis-idaeaLOTUS Database
Vachellia rigidulaLOTUS Database
Vigna radiataFooDB
Viscum articulactumKNApSAcK Database
Viscum articulatumLOTUS Database
Vitis rotundifoliaLOTUS Database
Vitis viniferaLOTUS Database
Zanthoxylum hamiltonianumKNApSAcK Database
Zanthoxylum hamiltoniumKNApSAcK Database
Zea maysLOTUS Database
Zea mays L.FooDB
Zingiber miogaLOTUS Database
Species Where Detected
Species NameSourceReference
Aphomia sociellaKNApSAcK Database
Homo sapiens (Skin microbiota)KNApSAcK Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-25.8 °CNot Available
Boiling Point219.00 to 221.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility22.2 mg/mL at 25 °CNot Available
LogP1.36Not Available
Predicted Properties
PropertyValueSource
Water Solubility11.3 g/LALOGPS
logP1.51ALOGPS
logP1.49ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)15.88ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity37.63 m³·mol⁻¹ChemAxon
Polarizability13.87 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0033944
DrugBank IDDB02192
Phenol Explorer Compound IDNot Available
FoodDB IDFDB007516
KNApSAcK IDC00002663
Chemspider ID5830
KEGG Compound IDC05853
BioCyc IDCPD-7035
BiGG IDNot Available
Wikipedia LinkPhenethyl_alcohol
METLIN IDNot Available
PubChem Compound6054
PDB IDPEL
ChEBI ID49000
Good Scents IDrw1010051
References
General References
  1. Gao F, Daugulis AJ: Bioproduction of the aroma compound 2-phenylethanol in a solid-liquid two-phase partitioning bioreactor system by Kluyveromyces marxianus. Biotechnol Bioeng. 2009 Oct 1;104(2):332-9. doi: 10.1002/bit.22387. [PubMed:19517523 ]
  2. Farag MA, Al-Mahdy DA: Comparative study of the chemical composition and biological activities of Magnolia grandiflora and Magnolia virginiana flower essential oils. Nat Prod Res. 2013;27(12):1091-7. doi: 10.1080/14786419.2012.696256. Epub 2012 Jun 12. [PubMed:22690913 ]
  3. Politano VT, Diener RM, Christian MS, Hoberman AM, Palmer A, Ritacco G, Adams TB, Api AM: Oral and dermal developmental toxicity studies of phenylethyl alcohol in rats. Int J Toxicol. 2013 Jan-Feb;32(1):32-8. doi: 10.1177/1091581812461811. [PubMed:23385159 ]
  4. Kim B, Cho BR, Hahn JS: Metabolic engineering of Saccharomyces cerevisiae for the production of 2-phenylethanol via Ehrlich pathway. Biotechnol Bioeng. 2014 Jan;111(1):115-24. doi: 10.1002/bit.24993. Epub 2013 Jul 22. [PubMed:23836015 ]
  5. Xiao L, Lee J, Zhang G, Ebeler SE, Wickramasinghe N, Seiber J, Mitchell AE: HS-SPME GC/MS characterization of volatiles in raw and dry-roasted almonds (Prunus dulcis). Food Chem. 2014 May 15;151:31-9. doi: 10.1016/j.foodchem.2013.11.052. Epub 2013 Nov 18. [PubMed:24423498 ]
  6. Rong S, Ding B, Zhang X, Zheng X, Wang Y: Enhanced biotransformation of 2-phenylethanol with ethanol oxidation in a solid-liquid two-phase system by active dry yeast. Curr Microbiol. 2011 Nov;63(5):503-9. doi: 10.1007/s00284-011-0008-0. Epub 2011 Sep 11. [PubMed:21910022 ]
  7. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .