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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:59:03 UTC
Update Date2019-07-23 06:34:09 UTC
HMDB IDHMDB0041315
Secondary Accession Numbers
  • HMDB41315
Metabolite Identification
Common NameCinnamyl propionate
DescriptionCinnamyl propionate is used in fruit food flavouring.
Structure
Data?1563863649
Synonyms
ValueSource
(2E)-3-Phenyl-2-propenyl propionateHMDB
2-Propen-1-ol, 3-phenyl-, 1-propanoateHMDB
2-Propen-1-ol, 3-phenyl-, propanoateHMDB
3-Phenyl-2-propen-1-ol propanoateHMDB
3-Phenyl-2-propen-1-yl propionateHMDB
3-Phenyl-2-propenyl propanoateHMDB
3-Phenyl-2-propenyl propionateHMDB
3-Phenylallyl propionateHMDB
Cinnamyl alcohol, propionateHMDB
Cinnamyl N-propionateHMDB
FEMA 2301HMDB
gamma-Phenylallyl propionateHMDB
Propionic acid, cinnamyl esterHMDB
trans-Cinnamyl propionateHMDB
Chemical FormulaC12H14O2
Average Molecular Weight190.2384
Monoisotopic Molecular Weight190.099379692
IUPAC Name(2Z)-3-phenylprop-2-en-1-yl propanoate
Traditional Name(2Z)-3-phenylprop-2-en-1-yl propanoate
CAS Registry Number103-56-0
SMILES
CCC(=O)OC\C=C/C1=CC=CC=C1
InChI Identifier
InChI=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 KeyKGDJMNKPBUNHGY-TWGQIWQCSA-N
Chemical Taxonomy
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
Ontology
Disposition

Biological location:

Source:

Role

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
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
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0690-9700000000-0d124e6af5d896121916JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kf-3900000000-3f355a1660e018826a80JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-4900000000-5ee29569df7524dd8d05JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pvu-9300000000-c9eac3478fdb92cd72faJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052r-6900000000-34db6b3e07f4dfc619d3JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05fr-9300000000-784f3c72c00a1b2ea4d4JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9300000000-f4bc926420b98cac8673JSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB021234
KNApSAcK IDNot Available
Chemspider ID30777555
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound57500615
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .