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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:49 UTC
Update Date2019-07-23 06:11:23 UTC
HMDB IDHMDB0032620
Secondary Accession Numbers
  • HMDB32620
Metabolite Identification
Common Name1-Phenylethyl acetate
Description1-Phenylethyl acetate, also known as styrallyl acetate or fema 2684, belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. 1-Phenylethyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). 1-Phenylethyl acetate is a gardenia, green, and leafy tasting compound. Outside of the human body, 1-Phenylethyl acetate is found, on average, in the highest concentration within cloves. 1-Phenylethyl acetate has also been detected, but not quantified in, pears. This could make 1-phenylethyl acetate a potential biomarker for the consumption of these foods.
Structure
Data?1563862283
Synonyms
ValueSource
1-Phenylethyl acetic acidGenerator
(+/-)-alpha-methylbenzyl acetateHMDB
alpha-Methylbenzenemethanol acetateHMDB
alpha-Methylbenzyl acetateHMDB
alpha-Methylbenzyl alcohol acetateHMDB
alpha-Phenylethyl acetateHMDB
Benzenemethanol, alpha-methyl-, 1-acetateHMDB
Benzenemethanol, alpha-methyl-, acetateHMDB
Benzyl alcohol, alpha-methyl-, acetateHMDB
FEMA 2684HMDB
Gardeniol IIHMDB
GardenolHMDB
Methyl phenyl carbinyl acetateHMDB
Methylphenylcarbinol acetateHMDB
Methylphenylcarbinyl acetateHMDB
Phenylmethylcarbinyl acetateHMDB
Sec-phenethyl acetateHMDB
Sec-phenylethyl acetateHMDB
Styrallyl acetateHMDB
Styralyl acetateHMDB
Styrylallyl acetateHMDB
Ethyl phenyl carbinyl acetateMeSH
alpha-Methyl benzyl alcohol acetateMeSH
Chemical FormulaC10H12O2
Average Molecular Weight164.2011
Monoisotopic Molecular Weight164.083729628
IUPAC Name1-phenylethyl acetate
Traditional Namemethylphenylcarbinyl acetate
CAS Registry Number93-92-5
SMILES
CC(OC(C)=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C10H12O2/c1-8(12-9(2)11)10-6-4-3-5-7-10/h3-8H,1-2H3
InChI KeyQUMXDOLUJCHOAY-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzyloxycarbonyls
Direct ParentBenzyloxycarbonyls
Alternative Parents
Substituents
  • Benzyloxycarbonyl
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Industrial application:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.27 g/LALOGPS
logP2.7ALOGPS
logP2.06ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity46.44 m³·mol⁻¹ChemAxon
Polarizability17.9 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0zou-6900000000-fa56fe4a4c07ec5d1313Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0zou-6900000000-fa56fe4a4c07ec5d1313Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-3900000000-fd7cde560dfaf7e7cc72Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-b21b047c887a850a098cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-1900000000-ee78a7a7f11a24173c77Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-5900000000-196facb1d7c6c25de85eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-1900000000-08c1935958a9d36e3e4eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0229-4900000000-5c90f58daca8fc4b78baSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-9400000000-d03d1ce39c294d793e82Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010563
KNApSAcK IDNot Available
Chemspider ID56133
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62341
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH 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.. .