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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:43:09 UTC
Update Date2019-01-11 19:47:36 UTC
HMDB IDHMDB0033945
Secondary Accession Numbers
  • HMDB33945
Metabolite Identification
Common Name2-Phenylethyl acetate
Description2-Phenylethyl acetate is found in apple. 2-Phenylethyl acetate is a flavouring ingredient.
Structure
Data?1547236056
Synonyms
ValueSource
2-Phenethyl acetateChEBI
Acetic acid beta-phenylethyl esterChEBI
Acetic acid, 2-phenylethyl esterChEBI
Acetic acid, phenethyl esterChEBI
Benzylcarbinyl acetateChEBI
beta-Phenethyl acetateChEBI
beta-Phenylethyl acetateChEBI
Phenethyl alcohol, acetateChEBI
2-Phenethyl acetic acidGenerator
2-Phenylethyl acetic acidGenerator
Acetate b-phenylethyl esterGenerator
Acetate beta-phenylethyl esterGenerator
Acetate β-phenylethyl esterGenerator
Acetic acid b-phenylethyl esterGenerator
Acetic acid β-phenylethyl esterGenerator
Acetate, 2-phenylethyl esterGenerator
Acetate, phenethyl esterGenerator
Benzylcarbinyl acetic acidGenerator
b-Phenethyl acetateGenerator
b-Phenethyl acetic acidGenerator
beta-Phenethyl acetic acidGenerator
β-phenethyl acetateGenerator
β-phenethyl acetic acidGenerator
b-Phenylethyl acetateGenerator
b-Phenylethyl acetic acidGenerator
beta-Phenylethyl acetic acidGenerator
β-phenylethyl acetateGenerator
β-phenylethyl acetic acidGenerator
Phenethyl alcohol, acetic acidGenerator
2-Phenylethyl acetate, 9ciHMDB
Acetic acid beta -phenylethyl esterHMDB
beta -Phenethyl acetateHMDB
beta -Phenylethyl acetateHMDB
Ethanol, 2-phenyl-, acetateHMDB
FEMA 2857HMDB
Phenethyl acetateHMDB
Phenylethyl acetateHMDB
Phenylethyl acetate-betaHMDB
Chemical FormulaC10H12O2
Average Molecular Weight164.2011
Monoisotopic Molecular Weight164.083729628
IUPAC Name2-phenylethyl acetate
Traditional Namephenethyl acetate
CAS Registry Number103-45-7
SMILES
CC(=O)OCCC1=CC=CC=C1
InChI Identifier
InChI=1S/C10H12O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChI KeyMDHYEMXUFSJLGV-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
  • 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 Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-31.1 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP2.30Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.18 g/LALOGPS
logP2.38ALOGPS
logP1.94ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity46.78 m³·mol⁻¹ChemAxon
Polarizability18.16 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9700000000-7f41ba98b537cb7cccbbView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-7900000000-952d038ccd29fcd2a3f2View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udl-9700000000-b8614ae98ed2ee102473View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0f6x-9600000000-aeee3186e3cf069e2ea0View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udi-4900000000-4c2bc6e2ddf9cc5d80cdView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9700000000-7f41ba98b537cb7cccbbView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-7900000000-952d038ccd29fcd2a3f2View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udl-9700000000-b8614ae98ed2ee102473View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0f6x-9600000000-aeee3186e3cf069e2ea0View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udi-4900000000-4c2bc6e2ddf9cc5d80cdView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9300000000-5097518360999245ecf3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-1900000000-95adbd07b943670352f6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-1900000000-ddb144347ea8c19f00e7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-9700000000-dac196c84ec44ca106d8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-1900000000-95adbd07b943670352f6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-1900000000-ddb144347ea8c19f00e7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-9700000000-dac196c84ec44ca106d8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-4900000000-5c4930d450c32572502aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9300000000-395f138ac9ca21cc8e7eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9100000000-44e8d7eea55edf0201a4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-4900000000-5c4930d450c32572502aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9300000000-395f138ac9ca21cc8e7eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9100000000-44e8d7eea55edf0201a4View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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
FoodDB IDFDB012153
KNApSAcK IDC00035015
Chemspider ID21105987
KEGG Compound IDC12303
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7654
PDB IDNot Available
ChEBI ID31988
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.. .