Record Information
Version1.0
Creation date2010-04-08 22:10:01 UTC
Update date2015-07-20 22:47:31 UTC
Primary IDFDB012152
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Phenylethanol
DescriptionFlavouring ingredient. Component of ylang-ylang oil
CAS Number60-12-8
Structure
Thumb
Synonyms
SynonymSource
β-hydroxyethylbenzenebiospider
1-Phenyl-2-ethanolbiospider
2-Hydroxyethylbenzenebiospider
2-PEAChEBI
2-Phenethanolbiospider
2-Phenethyl alcoholbiospider
2-PhenyIethanolbiospider
2-Phenyl-Ethanolbiospider
2-Phenylethyl alcoholbiospider
b-Hydroxyethylbenzenedb_source
b-PEAGenerator
b-Phenethyl alcoholGenerator
b-PhenylethanolGenerator
b-Phenylethyl alcoholGenerator
Benzeneethanolbiospider
Benzeneethanol, 9CIdb_source
Benzenethanolbiospider
Benzyl carbinolbiospider
Benzyl ethyl alcoholbiospider
Benzyl-methanolHMDB
Benzylcarbinoldb_source
Benzylmethanolbiospider
beta -HydroxyethylbenzeneHMDB
beta-PEAChEBI
beta-Phenethyl alcoholChEBI
Beta-phenylethanolbiospider
Beta-phenylethyl alcoholbiospider
Ethanol, 2-phenyl-biospider
Ethanol, phenyl-biospider
FEMA 2858db_source
Hydroxyethylbenzenebiospider
Methanol, benzyl-biospider
Phenethanolbiospider
Phenethyl alcoholbiospider
Phenethyl alcohol, 8CI, BANdb_source
Phenyl ethyl alcoholbiospider
Phenyl-ethanolHMDB
Phenylethanolbiospider
Phenylethyl alcoholChEBI
Phenylethyl alcohol, USANdb_source
β-peaGenerator
β-phenethyl alcoholGenerator
β-phenylethanolGenerator
β-phenylethyl alcoholGenerator
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC8H10O
IUPAC name2-phenylethan-1-ol
InChI IdentifierInChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChI KeyInChIKey=WRMNZCZEMHIOCP-UHFFFAOYSA-N
Isomeric SMILESOCCC1=CC=CC=C1
Average Molecular Weight122
Monoisotopic Molecular Weight122
Classification
DescriptionThis compound belongs to the class of chemical entities known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomChemical entities
Super ClassOrganic compounds
ClassBenzenoids
Sub ClassBenzene and substituted derivatives
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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 78.65%; H 8.25%; O 13.10%DFC
Melting PointMp -25.8°DFC
Boiling PointBp10 99.5°DFC
Experimental Water Solubility22.2 mg/mL at 25 oCVALVANI, SC et al. (1981)
Experimental logP1.36HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 1.02DFC
Refractive Indexn20D 1.5325DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9100000000-850cab93c17d62d7ae48View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9100000000-e67375f5607fb09ff117View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9100000000-0ea4f78bf9f95dd3e378View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-12b145fa925fdbec3da0View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0096-9300000000-143aa2e8abc3ff64d203View in MoNA
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 AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID5830
ChEMBL IDCHEMBL448500
KEGG Compound IDC05853
Pubchem Compound ID6054
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDDB02192
HMDB IDHMDB33944
CRC / DFC (Dictionary of Food Compounds) IDHDT74-H:HDT74-H
EAFUS ID2957
Dr. Duke IDBETA-PHENYLETHYLALCOHOL|2-PHENYLETHANOL|2-PHENYLETHYL-ALCOHOL|PHENYL-ETHYL-ALCOHOL|PHENETHYL-ALCOHOL|2-PHENETHANOL|BETA-PHENYLETHANOL
BIGG IDNot Available
KNApSAcK IDC00002663
HET IDPEL
Flavornet ID60-12-8
GoodScent IDrw1010051
SuperScent IDNot Available
Wikipedia ID2-Phenylethanol
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
anti bacterial33282 A substance that kills or slows the growth of bacteria.DUKE
anti septic33281 A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.DUKE
flavor48318 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.DUKE
motor depressantDUKE
perfumery48318 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.DUKE
pesticide25944 Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.DUKE
sedative35717 A central nervous system depressant used to induce drowsiness or sleep or to reduce psychological excitement or anxiety.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
honey
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
spice
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
rose
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
lilac
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
floral
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rose dried
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rose flower
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rose water
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
bitter
  1. Ayana Wiener, Marina Shudler, Anat Levit, Masha Y. Niv. BitterDB: a database of bitter compounds. Nucleic Acids Res 2012, 40(Database issue):D413-419. DOI:10.1093/nar/gkr755
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.