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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:32:08 UTC
Update Date2020-02-26 21:44:13 UTC
HMDB IDHMDB0029700
Secondary Accession Numbers
  • HMDB29700
Metabolite Identification
Common NameCinnamyl benzoate
DescriptionCinnamyl benzoate belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Cinnamyl benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1582753453
Synonyms
ValueSource
Cinnamyl benzoic acidGenerator
(e)-Cinnamyl benzoateHMDB
(e)-Cinnamyl benzoic acidHMDB
trans-Cinnamyl benzoateHMDB
(2E)-3-Phenylprop-2-en-1-yl benzoic acidGenerator
Cinnamyl benzoateMeSH
trans-Cinnamyl benzoic acidGenerator
Chemical FormulaC16H14O2
Average Molecular Weight238.2812
Monoisotopic Molecular Weight238.099379692
IUPAC Name(2E)-3-phenylprop-2-en-1-yl benzoate
Traditional Name(2E)-3-phenylprop-2-en-1-yl benzoate
CAS Registry Number50555-04-9
SMILES
O=C(OC\C=C\C1=CC=CC=C1)C1=CC=CC=C1
InChI Identifier
InChI=1S/C16H14O2/c17-16(15-11-5-2-6-12-15)18-13-7-10-14-8-3-1-4-9-14/h1-12H,13H2/b10-7+
InChI KeyUARVBDPGNUHYQT-JXMROGBWSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentBenzoic acid esters
Alternative Parents
Substituents
  • Benzoate ester
  • Styrene
  • Benzoyl
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point38.5 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0039 g/LALOGPS
logP4.09ALOGPS
logP4.31ChemAxon
logS-4.8ALOGPS
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity73.01 m³·mol⁻¹ChemAxon
Polarizability26.57 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0aor-5900000000-62317c4a7f63fc4157c9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kr-1970000000-f826f51f1ffe23f884ddSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0900000000-13a40009c12280ae6b99Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-5900000000-a5c8165b70dd84fee9dfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0690000000-8e818c9b0f1f29fc6491Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-2910000000-b078eb5d463c89da1e2bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fi0-7900000000-cc0fa1ccd90cc1224cfbSpectrum
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
FooDB IDFDB000890
KNApSAcK IDNot Available
Chemspider ID4644769
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5705112
PDB IDNot Available
ChEBI ID724725
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .