Canmetcon
Record Information
Version1.0
Creation date2010-04-08 22:10:49 UTC
Update date2018-05-29 01:06:35 UTC
Primary IDFDB013623
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Phenylethyl 3-phenyl-2-propenoate
DescriptionFood flavour. Isolated from the buds of Populus balsamifera (balsam poplar)
CAS Number103-53-7
Structure
Thumb
Synonyms
SynonymSource
2-Phenylethyl (2E)-3-phenylprop-2-enoic acidGenerator
2-Phenylethyl (2E)-3-phenyl-2-propenoateHMDB
2-Phenylethyl cinnamateHMDB
2-Propenoic acid, 3-phenyl-, 2-phenylethyl esterHMDB
Benzylcarbinyl cinnamateHMDB
beta -Phenethyl cinnamateHMDB
beta -Phenylethyl cinnamateHMDB
beta-Phenylethyl cinnamateHMDB
Cinnamic acid, phenethyl esterHMDB
Cinnamic acid, phenylethyl esterHMDB
FEMA 2863HMDB
Phenethyl cinnamateHMDB
Phenylethyl cinnamateHMDB
β-phenethyl cinnamatebiospider
β-phenylethyl cinnamatebiospider
2-Phenylethyl 3-phenyl-2-propenoatedb_source
Beta-phenylethyl cinnamatebiospider
Phenethyl cinnamic acidGenerator
Predicted Properties
PropertyValueSource
Water Solubility0.0015 g/LALOGPS
logP4.25ALOGPS
logP4.53ChemAxon
logS-5.2ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity77.2 m³·mol⁻¹ChemAxon
Polarizability28.76 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC17H16O2
IUPAC name2-phenylethyl (2E)-3-phenylprop-2-enoate
InChI IdentifierInChI=1S/C17H16O2/c18-17(12-11-15-7-3-1-4-8-15)19-14-13-16-9-5-2-6-10-16/h1-12H,13-14H2/b12-11+
InChI KeyMJQVZIANGRDJBT-VAWYXSNFSA-N
Isomeric SMILESO=C(OCCC1=CC=CC=C1)\C=C\C1=CC=CC=C1
Average Molecular Weight252.3077
Monoisotopic Molecular Weight252.115029756
Classification
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
Substituents
  • Cinnamic acid ester
  • Styrene
  • Fatty acid ester
  • Monocyclic benzene moiety
  • Benzenoid
  • Fatty acyl
  • Enoate ester
  • Alpha,beta-unsaturated carboxylic ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organic oxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 80.93%; H 6.39%; O 12.68%DFC
Melting PointMp 57-59°DFC
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
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udi-2900000000-1720b7e3472ad3e02bd8View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udi-2900000000-1720b7e3472ad3e02bd8View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f6x-7910000000-1fd278fe728c653634b1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0690000000-7f9e998ea1981f3233f3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a59-0900000000-60c3dfef038d335f7d1dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pdl-9800000000-4122139c82dbfabcbc68View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ufr-0980000000-327d7cb7d0acf169e806View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fba-0910000000-e42b0f0471e736512a74View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fb9-3900000000-3c05da19664332ddd850View in MoNA
ChemSpider ID4520510
ChEMBL IDCHEMBL493921
KEGG Compound IDNot Available
Pubchem Compound ID5369459
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35018
CRC / DFC (Dictionary of Food Compounds) IDHDT74-H:JFP68-Y
EAFUS ID2962
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1006121
SuperScent IDNot Available
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
rich
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
heavy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
balsam
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rose
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
foliage
  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