Record Information
Creation date2011-09-26 22:55:57 UTC
Update date2015-07-21 07:00:55 UTC
Primary IDFDB029756
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(E)-methyl ester 3-phenyl-2-propenoic acid
Description(E)-methyl ester 3-phenyl-2-propenoic acid, also known as 3-phenyl-2-propenoic acid methyl, belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid (E)-methyl ester 3-phenyl-2-propenoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa) (E)-methyl ester 3-phenyl-2-propenoic acid may be a unique S. cerevisiae (yeast) metabolite (E)-methyl ester 3-phenyl-2-propenoic acid is a sweet, balsam, and cherry tasting compound.
CAS Number1754-62-7
3-Phenyl-2-propenoic acid methylKegg
3-Phenyl-2-propenoate methylGenerator
(e)-Methyl ester 3-phenyl-2-propenoateGenerator
Methyl cinnamic acidGenerator
Methyl cinnamate, ion(1-)MeSH
Methyl trans-cinnamateMeSH
Methyl cinnamate, propenoic-3-(14)C-labeledMeSH
Methyl cinnamate, cis-isomerMeSH
Methyl cinnamate, propenoic-3-(14)C-labeled, (e)-isomerMeSH
Methyl cinnamate, trans-isomerMeSH
Predicted Properties
Water Solubility0.22 g/LALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity47.83 m³·mol⁻¹ChemAxon
Polarizability17.61 ųChemAxon
Number of Rings1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H10O2
IUPAC namemethyl (2E)-3-phenylprop-2-enoate
InChI IdentifierInChI=1S/C10H10O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-8H,1H3/b8-7+
Isomeric SMILESCOC(=O)\C=C\C1=CC=CC=C1
Average Molecular Weight162.1852
Monoisotopic Molecular Weight162.068079564
Description belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCinnamic acids and derivatives
Sub ClassCinnamic acid esters
Direct ParentCinnamic acid esters
Alternative Parents
  • Cinnamic acid ester
  • Styrene
  • Fatty acid ester
  • Monocyclic benzene moiety
  • Fatty acyl
  • Benzenoid
  • Methyl ester
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
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 IndexNot Available
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ue9-1900000000-379d34fb8fd151e306c1JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01q9-0900000000-5ffbe8c76fc7a9d99dd2JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01q9-1900000000-c4d34454b333cc5217afJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ue9-4900000000-8663d73bf2cb0783d8caJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-8b7585c9f65f2d4a1819JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03fr-0900000000-33da441d59a1275048f6JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-2900000000-46ce0ee70dbceb8d0d92JSpectraViewer
MSMass Spectrum (Electron Ionization)splash10-0gx0-4900000000-26366970a00a3ece5f5dJSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID1754-62-7
GoodScent IDrw1008271
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <> Accessed 15.10.23.
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <> Accessed 15.10.23.
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <> Accessed 15.10.23.
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <> Accessed 15.10.23.
MSDSNot Available
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference