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1-Phenylethanol (FDB010561)

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, 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 a sweet, acetophenone, and fresh tasting compound. 1-Phenylethanol has been detected, but not quantified in, several different foods, such as pears (Pyrus communis), common mushrooms (Agaricus bisporus), alcoholic beverages, cocoa beans (Theobroma cacao), and teas (Camellia sinensis). This could make 1-phenylethanol a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 1-Phenylethanol.
CAS Number98-85-1
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
Not AvailableNot Available
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 FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
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
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSbeta-Phenethyl alcohol, non-derivatized, GC-MS Spectrumsplash10-056r-9500000000-61e44f8631f9ac4d265aSpectrum
GC-MSbeta-Phenethyl alcohol, non-derivatized, GC-MS Spectrumsplash10-056r-9400000000-b83cdc9f65e611917295Spectrum
GC-MSbeta-Phenethyl alcohol, non-derivatized, GC-MS Spectrumsplash10-05fr-1900000000-6de6e3f021818bb4a47fSpectrum
GC-MSbeta-Phenethyl alcohol, non-derivatized, GC-MS Spectrumsplash10-0006-9200000000-b5c36588b8f2c5158683Spectrum
GC-MSbeta-Phenethyl alcohol, non-derivatized, GC-MS Spectrumsplash10-056r-9400000000-d6ce79b82cb4236f5801Spectrum
GC-MSbeta-Phenethyl alcohol, non-derivatized, GC-MS Spectrumsplash10-056r-9700000000-b55daadb4b176fb12df9Spectrum
GC-MSbeta-Phenethyl alcohol, non-derivatized, GC-MS Spectrumsplash10-056r-9500000000-61e44f8631f9ac4d265aSpectrum
GC-MSbeta-Phenethyl alcohol, non-derivatized, GC-MS Spectrumsplash10-056r-9400000000-b83cdc9f65e611917295Spectrum
GC-MSbeta-Phenethyl alcohol, non-derivatized, GC-MS Spectrumsplash10-05fr-1900000000-6de6e3f021818bb4a47fSpectrum
GC-MSbeta-Phenethyl alcohol, non-derivatized, GC-MS Spectrumsplash10-0006-9200000000-b5c36588b8f2c5158683Spectrum
GC-MSbeta-Phenethyl alcohol, non-derivatized, GC-MS Spectrumsplash10-056r-9400000000-d6ce79b82cb4236f5801Spectrum
GC-MSbeta-Phenethyl alcohol, non-derivatized, GC-MS Spectrumsplash10-056r-9700000000-b55daadb4b176fb12df9Spectrum
Predicted GC-MSbeta-Phenethyl alcohol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a6r-9600000000-2914e0877ced1b63953dSpectrum
Predicted GC-MSbeta-Phenethyl alcohol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00b9-9600000000-66205c1c561bfa638bc3Spectrum
Predicted GC-MSbeta-Phenethyl alcohol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ab9-0900000000-9b964cda9dfbb0d59f132016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-1900000000-0234328259b5d24b6dbf2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9800000000-b65c752ec10f46dd9b9e2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ab9-0900000000-9b964cda9dfbb0d59f132016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-1900000000-0234328259b5d24b6dbf2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9800000000-b65c752ec10f46dd9b9e2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-1e77ebe5391c7b2641882016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-2900000000-a2551006930c972b40242016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9300000000-d958a0f5648eeef0f6262016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-3900000000-bd9988fce4fec04143b82021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-3900000000-99dd5a2d2d2bf49096552021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9100000000-550933ff555b1ad6b4c32021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-9300000000-ca6fbe6147a5043749172021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9400000000-f423950f9f1e414fcd3a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9100000000-3544ba23b1f11a0d06242021-09-22View Spectrum
NMRNot Available
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