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Record Information
Version3.6
Creation Date2012-09-11 18:43:05 UTC
Update Date2016-02-11 02:21:44 UTC
HMDB IDHMDB33944
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Phenylethanol
Description2-Phenylethanol is found in almond. 2-Phenylethanol is a flavouring ingredient. 2-Phenylethanol is a component of ylang-ylang oil.
Structure
Thumb
Synonyms
ValueSource
Phenethyl alcoholKegg
2-PhenylethanolKegg
1-Phenyl-2-ethanolHMDB
2-HydroxyethylbenzeneHMDB
2-PhenethanolHMDB
2-Phenethyl alcoholHMDB
2-PhenyIethanolHMDB
2-Phenyl-ethanolHMDB
2-Phenylethyl alcoholHMDB
b-HydroxyethylbenzeneHMDB
BenzeneethanolHMDB
Benzeneethanol, 9ciHMDB
BenzenethanolHMDB
Benzyl carbinolHMDB
Benzyl ethyl alcoholHMDB
Benzyl-methanolHMDB
BenzylcarbinolHMDB
BenzylmethanolHMDB
beta -HydroxyethylbenzeneHMDB
beta-PhenylethanolHMDB
beta-Phenylethyl alcoholHMDB
FEMA 2858HMDB
HydroxyethylbenzeneHMDB
PhenethanolHMDB
Phenethyl alcohol, 8ci, banHMDB
Phenyl ethyl alcoholHMDB
Phenyl-ethanolHMDB
PhenylethanolHMDB
Phenylethyl alcohol, usanHMDB
Chemical FormulaC8H10O
Average Molecular Weight122.1644
Monoisotopic Molecular Weight122.073164942
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 KeyInChIKey=WRMNZCZEMHIOCP-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound 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
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
StatusDetected and Quantified
Origin
  • Food
Biofunction
  • Nutrient
Application
  • Flavoring Agent
Cellular locations
  • Cytoplasm
  • Extracellular
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting Point-25.8 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility22.2 mg/mL at 25 °CNot Available
LogP1.36Not Available
Predicted Properties
PropertyValueSource
Water Solubility11.3 mg/mLALOGPS
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 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity37.63 m3·mol-1ChemAxon
Polarizability13.87 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-MSNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ab9-0900000000-1568ff280886079d9591View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-1900000000-e752bbf1c2351ee5aab5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-9600000000-a4927b67121bc2c9a1edView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-3900000000-796d56c2e36ce04910a5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-006x-8900000000-3a23c6e7ffa45e886132View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f96-9300000000-5414e7814d2a11171734View in MoNA
MSMass Spectrum (Electron Ionization)splash10-0006-9100000000-2e7748b750dd46a70f69View in MoNA
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biofluid Locations
  • Feces
Tissue LocationNot Available
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
FecesDetected and Quantified0 - 41.77 ppmChildren (1-13 years old)Not Specified
Normal
details
FecesDetected but not QuantifiedNot ApplicableAdult (>18 years old)Both
Normal
details
Abnormal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
FecesDetected and Quantified0 - 26.17 ppmChildren (1-13 years old)Not Specified
Treated celiac disease
details
FecesDetected but not QuantifiedNot ApplicableAdult (>18 years old)Both
Campylobacter jejuni infection
details
FecesDetected but not QuantifiedNot ApplicableAdult (>18 years old)Both
Clostridium difficile infection
details
FecesDetected but not QuantifiedNot ApplicableAdult (>18 years old)Both
Ulcerative Colitis
details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDNot Available
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDFDB012152
KNApSAcK IDC00002663
Chemspider ID5830
KEGG Compound IDC05853
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2-Phenylethanol
NuGOwiki LinkHMDB33944
Metagene LinkHMDB33944
METLIN IDNot Available
PubChem Compound6054
PDB IDPEL
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.