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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:05:19 UTC
Update Date2019-07-23 06:22:27 UTC
HMDB IDHMDB0036905
Secondary Accession Numbers
  • HMDB36905
Metabolite Identification
Common Name2-Propenyl phenylacetate
Description2-Propenyl phenylacetate, also known as allyl alpha-toluate or allyl phenylacetate, 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. 2-Propenyl phenylacetate is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Propenyl phenylacetate is a sweet, fruity, and honey tasting compound. Outside of the human body,.
Structure
Data?1563862947
Synonyms
ValueSource
2-Propenyl phenylacetic acidGenerator
2-Propenyl benzeneacetateHMDB
Acetic acid, phenyl-, allyl esterHMDB
Allyl alpha-toluateHMDB
Allyl phenylacetateHMDB
Benzeneacetic acid, 2-propen-1-yl esterHMDB
Benzeneacetic acid, 2-propenyl esterHMDB
Phenylacetic acid allyl esterHMDB
Prop-2-en-1-yl 2-phenylacetic acidGenerator
Chemical FormulaC11H12O2
Average Molecular Weight176.2118
Monoisotopic Molecular Weight176.083729628
IUPAC Nameprop-2-en-1-yl 2-phenylacetate
Traditional Nameprop-2-en-1-yl 2-phenylacetate
CAS Registry Number1797-74-6
SMILES
C=CCOC(=O)CC1=CC=CC=C1
InChI Identifier
InChI=1S/C11H12O2/c1-2-8-13-11(12)9-10-6-4-3-5-7-10/h2-7H,1,8-9H2
InChI KeyZCDYAMJXVAUTIM-UHFFFAOYSA-N
Chemical Taxonomy
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
  • 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

Biological location:

Source:

Role

Industrial application:

Biological role:

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 Solubility0.23 g/LALOGPS
logP2.73ALOGPS
logP2.49ChemAxon
logS-2.9ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity51.3 m³·mol⁻¹ChemAxon
Polarizability19.12 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-004i-0900000000-933cb8074ca2bf3472b3Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9100000000-646b8c316cbe73398d54Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-10bb6fc9d1f1d1892d00Spectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-004i-0900000000-933cb8074ca2bf3472b3Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9100000000-646b8c316cbe73398d54Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-10bb6fc9d1f1d1892d00Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-b27e2880b03a2949ee4fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004l-4900000000-44c838cb757b40ba5490Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9300000000-98fd1b7afc7fc03a69a6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-b63dcbd7858dbff5b5bcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00p0-2900000000-c69ee1934aed4bf9af90Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kr-4900000000-7795c98f020a4817243cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014u-9600000000-caea430688f30c35a4e0Spectrum
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 IDFDB015868
KNApSAcK IDNot Available
Chemspider ID14946
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15717
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
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.. .