Record Information
Version1.0
Creation date2010-04-08 22:12:40 UTC
Update date2015-07-20 23:33:10 UTC
Primary IDFDB016835
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCinnamyl phenylacetate
DescriptionFlavouring ingredient
CAS Number7492-65-1
Structure
Thumb
Synonyms
SynonymSource
(2Z)-3-Phenylprop-2-en-1-yl 2-phenylacetic acidGenerator
(2E)-3-Phenyl-2-propenyl phenylacetateHMDB
3-Phenyl-2-propen-1-yl phenylacetateHMDB
3-Phenyl-2-propenyl benzeneacetateHMDB
3-Phenylallyl phenylacetateHMDB
Acetic acid, phenyl-, cinnamyl esterHMDB
Benzeneacetic acid, 3-phenyl-2-propenyl esterHMDB
Benzeneacetic acid, 3-phenyl-2-propyl esterHMDB
Cinnamyl 2-phenylacetateHMDB
Cinnamyl alpha-toluateHMDB
FEMA 2300HMDB
cinnamyl 2-phenylacetatebiospider
Cinnamyl phenylacetatedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.0021 g/LALOGPS
logP4.25ALOGPS
logP4.09ChemAxon
logS-5.1ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity77.07 m³·mol⁻¹ChemAxon
Polarizability28.41 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC17H16O2
IUPAC name(2Z)-3-phenylprop-2-en-1-yl 2-phenylacetate
InChI IdentifierInChI=1S/C17H16O2/c18-17(14-16-10-5-2-6-11-16)19-13-7-12-15-8-3-1-4-9-15/h1-12H,13-14H2/b12-7-
InChI KeySFXQCOMMEMBETJ-GHXNOFRVSA-N
Isomeric SMILESO=C(CC1=CC=CC=C1)OC\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 styrenes. These are organic compounds containing an ethenylbenzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassStyrenes
Direct ParentStyrenes
Alternative Parents
Substituents
  • Styrene
  • 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
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 PointNot Available
Boiling PointBp 333-335°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd15.5 1.09DFC
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9300000000-9de9e92d90fa53c8930aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uxr-1890000000-dddcea0f9dd1e412a7f7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-1900000000-bcea9262a52e832793c7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9500000000-8daa37dc097da2627fdbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0uxr-1960000000-866256eb828a68a1aaa1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014r-1900000000-0d1f713c97ab92469117View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-4900000000-23947b673e5c1f1f1a98View in MoNA
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5370599
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37707
CRC / DFC (Dictionary of Food Compounds) IDBLR24-Y:KTL73-H
EAFUS ID660
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1015501
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
chrysanthemum
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
spicy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
tolu
  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.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference