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Showing Compound 2-Propenyl phenylacetate (FDB015868)

Record Information
Version1.0
Creation date2010-04-08 22:12:06 UTC
Update date2015-07-20 23:22:56 UTC
Primary IDFDB015868
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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.
CAS Number1797-74-6
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
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
2-Propenyl phenylacetatedb_source
FEMA 2039db_source
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
Chemical FormulaC11H12O2
IUPAC nameprop-2-en-1-yl 2-phenylacetate
InChI IdentifierInChI=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
Isomeric SMILESC=CCOC(=O)CC1=CC=CC=C1
Average Molecular Weight176.2118
Monoisotopic Molecular Weight176.083729628
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
  • 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:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 74.98%; H 6.86%; O 18.16%DFC
Melting PointNot Available
Boiling PointBp3 89-93°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive Indexn13.5D 1.5122DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS2-Propenyl phenylacetate, non-derivatized, GC-MS Spectrumsplash10-004i-0900000000-933cb8074ca2bf3472b3Spectrum
GC-MS2-Propenyl phenylacetate, non-derivatized, GC-MS Spectrumsplash10-0006-9100000000-646b8c316cbe73398d54Spectrum
GC-MS2-Propenyl phenylacetate, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-10bb6fc9d1f1d1892d00Spectrum
GC-MS2-Propenyl phenylacetate, non-derivatized, GC-MS Spectrumsplash10-004i-0900000000-933cb8074ca2bf3472b3Spectrum
GC-MS2-Propenyl phenylacetate, non-derivatized, GC-MS Spectrumsplash10-0006-9100000000-646b8c316cbe73398d54Spectrum
GC-MS2-Propenyl phenylacetate, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-10bb6fc9d1f1d1892d00Spectrum
Predicted GC-MS2-Propenyl phenylacetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9000000000-b27e2880b03a2949ee4fSpectrum
Predicted GC-MS2-Propenyl phenylacetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004l-4900000000-44c838cb757b40ba54902016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9300000000-98fd1b7afc7fc03a69a62016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-b63dcbd7858dbff5b5bc2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00p0-2900000000-c69ee1934aed4bf9af902016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kr-4900000000-7795c98f020a4817243c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014u-9600000000-caea430688f30c35a4e02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002f-8900000000-dfcb685bce16b56425b72021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9200000000-df673db1f07d0ea10d622021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-72aa8c10d030b3fd55572021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9000000000-f6e7e9ce8de840809c832021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-5ad167046c2b923d6ace2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-345556e6708cf63e28a32021-09-24View Spectrum
NMRNot Available
ChemSpider ID14946
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID15717
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36905
CRC / DFC (Dictionary of Food Compounds) IDFDG02-B:KKC89-M
EAFUS ID120
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1002911
SuperScent ID15717
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
honey
  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.
sweet
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rum
  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