Record Information
Version1.0
Creation date2010-04-08 22:09:11 UTC
Update date2019-11-26 03:03:48 UTC
Primary IDFDB010561
Secondary Accession Numbers
  • FDB010562
  • FDB006076
Chemical Information
FooDB Name1-Phenylethanol
Description1-Phenylethanol, also known as styrallyl alcohol or alpha, 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. 1-Phenylethanol is an extremely weak basic (essentially neutral) compound (based on its pKa). 1-Phenylethanol is a sweet, acetophenone, and fresh tasting compound. 1-Phenylethanol has been detected, but not quantified in, several different foods, such as alcoholic beverages, herbs and spices, pears, mushrooms, and cocoa and cocoa products. This could make 1-phenylethanol a potential biomarker for the consumption of these foods.
CAS Number98-85-1
Structure
Thumb
Synonyms
SynonymSource
(1-Hydroxyethyl)benzeneChEBI
1-Phenethyl alcoholChEBI
alpha-MethylbenzenemethanolChEBI
alpha-Methylbenzyl alcoholChEBI
alpha-PhenylethanolChEBI
alpha-Phenylethyl alcoholChEBI
Methylphenyl carbinolChEBI
Styrallyl alcoholChEBI
a-MethylbenzenemethanolGenerator
Α-methylbenzenemethanolGenerator
a-Methylbenzyl alcoholGenerator
Α-methylbenzyl alcoholGenerator
a-PhenylethanolGenerator
Α-phenylethanolGenerator
a-Phenylethyl alcoholGenerator
Α-phenylethyl alcoholGenerator
(1)-alpha-Methylbenzyl alcoholHMDB
1-(Phenylethyl) alcoholHMDB
1-Phenyl ethyl alcoholHMDB
1-Phenyl-1-hydroxyethaneHMDB
1-Phenyl-ethanolHMDB
1-Phenylethan-1-olHMDB
1-Phenylethyl alcoholHMDB
a-HydroxyethylbenzeneHMDB
a-Methylbenzenemethanol, 9ciHMDB
a-Methylbenzyl alcohol, 8ciHMDB
Alcohol methyl benzylicHMDB
alphaHMDB
alpha-HydroxyethylbenzeneHMDB
alpha-Methyl-benzenemethanolHMDB
alpha-Methyl-benzmethanolHMDB
alpha-Methyl-benzyl alcoholHMDB
alpha-Phenethyl alcoholHMDB
FEMA 2685HMDB
Methyl phenyl carbinolHMDB
Methyl phenyl methanolHMDB
Methylphenyl-methanolHMDB
MethylphenylcarbinolHMDB
Phenethyl alcoholHMDB
PhenylmethylcarbinolHMDB
Sec-phenethyl alcoholHMDB
Styralyl alcoholHMDB
Styrene alcoholHMDB
α-hydroxyethylbenzenebiospider
α-methylbenzenemethanolbiospider
α-methylbenzyl alcoholbiospider
α-phenethyl alcoholbiospider
α-phenylethanolbiospider
α-phenylethyl alcoholbiospider
1-phenylethan-1-olbiospider
a-Methylbenzenemethanol, 9CIdb_source
a-Methylbenzyl alcohol, 8CIdb_source
Alpha-methyl-benzenemethanolbiospider
Alpha-methyl-benzmethanolbiospider
Alpha-methyl-benzyl alcoholbiospider
Alpha-methylbenzenemethanolbiospider
Alpha-methylbenzyl alcoholbiospider
Alpha-phenethyl alcoholbiospider
Alpha-phenylethanolbiospider
Alpha-phenylethyl alcoholbiospider
Benzenemethanol, α-methyl-biospider
Benzenemethanol, alpha-methyl-biospider
Benzyl alcohol, α-methyl-biospider
Benzyl alcohol, alpha-methyl-biospider
Ethanol, 1-phenyl-biospider
Methanol, methylphenyl-biospider
sec-Phenethyl alcoholdb_source
Predicted Properties
PropertyValueSource
Water Solubility15.5 g/LALOGPS
logP1.58ALOGPS
logP1.62ChemAxon
logS-0.9ALOGPS
pKa (Strongest Acidic)14.81ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity37.29 m³·mol⁻¹ChemAxon
Polarizability13.71 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC8H10O
IUPAC name1-phenylethan-1-ol
InChI IdentifierInChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3
InChI KeyWAPNOHKVXSQRPX-UHFFFAOYSA-N
Isomeric SMILESCC(O)C1=CC=CC=C1
Average Molecular Weight122.1644
Monoisotopic Molecular Weight122.073164942
Classification
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
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateliquid
Physical DescriptionNot Available
Mass CompositionC 78.65%; H 8.25%; O 13.10%DFC
Melting Point20 oC
Boiling PointNot Available
Experimental Water Solubility1.95 mg/mL at 25 oCSOUTHWORTH,GR & KELLER,JL (1986)
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-056r-9500000000-61e44f8631f9ac4d265aJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-056r-9400000000-b83cdc9f65e611917295JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05fr-1900000000-6de6e3f021818bb4a47fJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9200000000-b5c36588b8f2c5158683JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-056r-9400000000-d6ce79b82cb4236f5801JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-056r-9700000000-b55daadb4b176fb12df9JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-056r-9500000000-61e44f8631f9ac4d265aJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-056r-9400000000-b83cdc9f65e611917295JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05fr-1900000000-6de6e3f021818bb4a47fJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9200000000-b5c36588b8f2c5158683JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-056r-9400000000-d6ce79b82cb4236f5801JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-056r-9700000000-b55daadb4b176fb12df9JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6r-9600000000-2914e0877ced1b63953dJSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00b9-9600000000-66205c1c561bfa638bc3JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ab9-0900000000-9b964cda9dfbb0d59f13JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-1900000000-0234328259b5d24b6dbfJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9800000000-b65c752ec10f46dd9b9eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ab9-0900000000-9b964cda9dfbb0d59f13JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-1900000000-0234328259b5d24b6dbfJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9800000000-b65c752ec10f46dd9b9eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-1e77ebe5391c7b264188JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-2900000000-a2551006930c972b4024JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9300000000-d958a0f5648eeef0f626JSpectraViewer
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDC07112
Pubchem Compound ID7409
Pubchem Substance IDNot Available
ChEBI ID669
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDFDH31-O:FDH31-O
EAFUS ID2259
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1010151
SuperScent ID7409
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
hyacinth
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fresh
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
acetophenone
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
gardenia
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference