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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:05:19 UTC
Update Date2021-10-13 06:59:51 UTC
HMDB IDHMDB0036905
Secondary Accession Numbers
  • HMDB36905
Metabolite Identification
Common Name2-Propenyl phenylacetate
Description2-Propenyl 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 a sweet, fruity, and honey tasting compound. Based on a literature review very few articles have been published on 2-Propenyl phenylacetate.
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

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point239.00 to 240.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility181.9 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.661 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.23 g/LALOGPS
logP10(2.73) g/LALOGPS
logP10(2.49) g/LChemAxon
logS10(-2.9) g/LALOGPS
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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+140.37731661259
DarkChem[M-H]-136.65631661259
DeepCCS[M+H]+136.48530932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Propenyl phenylacetateC=CCOC(=O)CC1=CC=CC=C11899.6Standard polar33892256
2-Propenyl phenylacetateC=CCOC(=O)CC1=CC=CC=C11259.9Standard non polar33892256
2-Propenyl phenylacetateC=CCOC(=O)CC1=CC=CC=C11358.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Propenyl phenylacetate CI-B (Non-derivatized)splash10-004i-0900000000-933cb8074ca2bf3472b32017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Propenyl phenylacetate EI-B (Non-derivatized)splash10-0006-9100000000-646b8c316cbe73398d542017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Propenyl phenylacetate EI-B (Non-derivatized)splash10-0006-9000000000-10bb6fc9d1f1d1892d002017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Propenyl phenylacetate CI-B (Non-derivatized)splash10-004i-0900000000-933cb8074ca2bf3472b32018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Propenyl phenylacetate EI-B (Non-derivatized)splash10-0006-9100000000-646b8c316cbe73398d542018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Propenyl phenylacetate EI-B (Non-derivatized)splash10-0006-9000000000-10bb6fc9d1f1d1892d002018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Propenyl phenylacetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-b27e2880b03a2949ee4f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Propenyl phenylacetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl phenylacetate 10V, Positive-QTOFsplash10-004l-4900000000-44c838cb757b40ba54902016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl phenylacetate 20V, Positive-QTOFsplash10-0006-9300000000-98fd1b7afc7fc03a69a62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl phenylacetate 40V, Positive-QTOFsplash10-0006-9100000000-b63dcbd7858dbff5b5bc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl phenylacetate 10V, Negative-QTOFsplash10-00p0-2900000000-c69ee1934aed4bf9af902016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl phenylacetate 20V, Negative-QTOFsplash10-00kr-4900000000-7795c98f020a4817243c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl phenylacetate 40V, Negative-QTOFsplash10-014u-9600000000-caea430688f30c35a4e02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl phenylacetate 10V, Positive-QTOFsplash10-002f-8900000000-dfcb685bce16b56425b72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl phenylacetate 20V, Positive-QTOFsplash10-0006-9200000000-df673db1f07d0ea10d622021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl phenylacetate 40V, Positive-QTOFsplash10-0006-9000000000-72aa8c10d030b3fd55572021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl phenylacetate 10V, Negative-QTOFsplash10-0a4i-9000000000-f6e7e9ce8de840809c832021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl phenylacetate 20V, Negative-QTOFsplash10-0006-9000000000-5ad167046c2b923d6ace2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl phenylacetate 40V, Negative-QTOFsplash10-0006-9000000000-345556e6708cf63e28a32021-09-24Wishart LabView Spectrum
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 IDNot Available
Good Scents IDrw1002911
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.. .