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Showing Compound 2-Phenylethyl 3-phenyl-2-propenoate (FDB013623)

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
Description2-Phenylethyl 3-phenyl-2-propenoate belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid. 2-Phenylethyl 3-phenyl-2-propenoate is a balsam, foliage, and heavy tasting compound. Based on a literature review very few articles have been published on 2-Phenylethyl 3-phenyl-2-propenoate.
CAS Number103-53-7
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2-Phenylethyl 3-phenyl-2-propenoic 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
2-Phenylethyl (2E)-3-phenylprop-2-enoic acidGenerator
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
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
Ontology
Disposition

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS2-Phenylethyl 3-phenyl-2-propenoate, non-derivatized, GC-MS Spectrumsplash10-0udi-2900000000-1720b7e3472ad3e02bd8Spectrum
GC-MS2-Phenylethyl 3-phenyl-2-propenoate, non-derivatized, GC-MS Spectrumsplash10-0udi-2900000000-1720b7e3472ad3e02bd8Spectrum
Predicted GC-MS2-Phenylethyl 3-phenyl-2-propenoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0f6x-7910000000-1fd278fe728c653634b1Spectrum
Predicted GC-MS2-Phenylethyl 3-phenyl-2-propenoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-Phenylethyl 3-phenyl-2-propenoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0690000000-7f9e998ea1981f3233f32017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a59-0900000000-60c3dfef038d335f7d1d2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pdl-9800000000-4122139c82dbfabcbc682017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ufr-0980000000-327d7cb7d0acf169e8062017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fba-0910000000-e42b0f0471e736512a742017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fb9-3900000000-3c05da19664332ddd8502017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0zfr-0790000000-68f88d07a981f8954d8a2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0zgi-0910000000-f18828a496fd9fc5faa02021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pb9-2900000000-2dd3e55126834690907c2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0190000000-47a12eb97337c1c1ade12021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-5930000000-f6a6ba8c309e7d2b1fe12021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fb9-9700000000-8dc88860c660bde2bd4c2021-09-25View Spectrum
NMRNot Available
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
Food Biomarker OntologyNot Available
VMH 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