Record Information
Version1.0
Creation date2010-04-08 22:15:33 UTC
Update date2015-07-21 06:51:29 UTC
Primary IDFDB021234
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCinnamyl propionate
DescriptionUsed in fruit food flavouring
CAS Number103-56-0
Structure
Thumb
Synonyms
SynonymSource
(2E)-3-Phenyl-2-propenyl propionatebiospider
2-Propen-1-ol, 3-phenyl-, 1-propanoatebiospider
2-Propen-1-ol, 3-phenyl-, propanoatebiospider
3-Phenyl-2-propen-1-ol propanoatebiospider
3-Phenyl-2-propen-1-yl propionatebiospider
3-Phenyl-2-propenyl propanoatebiospider
3-Phenyl-2-propenyl propionatebiospider
3-Phenylallyl propionatebiospider
Cinnamyl alcohol, propionatebiospider
Cinnamyl n-propionatebiospider
Cinnamyl propionatedb_source
FEMA 2301db_source
Gamma-phenylallyl propionatebiospider
Propionic acid, cinnamyl esterbiospider
Trans-cinnamyl propionatebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.079 g/LALOGPS
logP3.36ALOGPS
logP2.96ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity56.97 m³·mol⁻¹ChemAxon
Polarizability21.61 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC12H14O2
IUPAC name(2Z)-3-phenylprop-2-en-1-yl propanoate
InChI IdentifierInChI=1S/C12H14O2/c1-2-12(13)14-10-6-9-11-7-4-3-5-8-11/h3-9H,2,10H2,1H3/b9-6-
InChI KeyInChIKey=KGDJMNKPBUNHGY-TWGQIWQCSA-N
Isomeric SMILESCCC(=O)OC\C=C/C1=CC=CC=C1
Average Molecular Weight190
Monoisotopic Molecular Weight190
Classification
DescriptionThis compound belongs to the class of organic compounds known as phenylpropenes. These are compounds containing a phenylpropene moiety, which consists of a propene substituent bound to a phenyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpropenes
Direct ParentPhenylpropenes
Alternative Parents
Substituents
  • Phenylpropene
  • Styrene
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • 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 75.76%; H 7.42%; O 16.82%DFC
Melting PointNot Available
Boiling PointBp 289°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 IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0690-9700000000-0d124e6af5d896121916View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kf-3900000000-3f355a1660e018826a80View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-4900000000-5ee29569df7524dd8d05View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pvu-9300000000-c9eac3478fdb92cd72faView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052r-6900000000-34db6b3e07f4dfc619d3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05fr-9300000000-784f3c72c00a1b2ea4d4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9300000000-f4bc926420b98cac8673View in MoNA
ChemSpider ID30777555
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID57500615
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB41315
CRC / DFC (Dictionary of Food Compounds) IDBLR24-Y:NNM47-Y
EAFUS ID661
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1024271
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
sweet
  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.
fruity
  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.
grape
  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