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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:32:08 UTC
Update Date2022-03-07 02:52:15 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. Based on a literature review very few articles have been published on Cinnamyl benzoate.
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 acidHMDB
trans-Cinnamyl benzoic acidHMDB
Cinnamyl benzoateMeSH
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
Physiological effect
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point38.5 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility5.8 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+157.03531661259
DarkChem[M-H]-157.38331661259
DeepCCS[M+H]+155.12630932474
DeepCCS[M-H]-152.7330932474
DeepCCS[M-2H]-185.75630932474
DeepCCS[M+Na]+161.12230932474
AllCCS[M+H]+155.032859911
AllCCS[M+H-H2O]+150.932859911
AllCCS[M+NH4]+158.732859911
AllCCS[M+Na]+159.832859911
AllCCS[M-H]-159.232859911
AllCCS[M+Na-2H]-158.832859911
AllCCS[M+HCOO]-158.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Cinnamyl benzoateO=C(OC\C=C\C1=CC=CC=C1)C1=CC=CC=C12935.1Standard polar33892256
Cinnamyl benzoateO=C(OC\C=C\C1=CC=CC=C1)C1=CC=CC=C12041.2Standard non polar33892256
Cinnamyl benzoateO=C(OC\C=C\C1=CC=CC=C1)C1=CC=CC=C12082.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Cinnamyl benzoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0aor-5900000000-62317c4a7f63fc4157c92017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cinnamyl benzoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnamyl benzoate 10V, Positive-QTOFsplash10-00kr-1970000000-f826f51f1ffe23f884dd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnamyl benzoate 20V, Positive-QTOFsplash10-014i-0900000000-13a40009c12280ae6b992016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnamyl benzoate 40V, Positive-QTOFsplash10-0a4i-5900000000-a5c8165b70dd84fee9df2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnamyl benzoate 10V, Negative-QTOFsplash10-000i-0690000000-8e818c9b0f1f29fc64912016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnamyl benzoate 20V, Negative-QTOFsplash10-00di-2910000000-b078eb5d463c89da1e2b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnamyl benzoate 40V, Negative-QTOFsplash10-0fi0-7900000000-cc0fa1ccd90cc1224cfb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnamyl benzoate 10V, Negative-QTOFsplash10-01bi-0920000000-4b5ac138aee24d6f00792021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnamyl benzoate 20V, Negative-QTOFsplash10-004i-9300000000-d3b281bdf9ece59510bd2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnamyl benzoate 40V, Negative-QTOFsplash10-004i-9000000000-5be041d30718e0479cdc2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnamyl benzoate 10V, Positive-QTOFsplash10-014i-0910000000-413c5f1fd225fa73e2262021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnamyl benzoate 20V, Positive-QTOFsplash10-014l-6900000000-50807cfee9ad73c0a56d2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnamyl benzoate 40V, Positive-QTOFsplash10-066u-9600000000-e8c4afc4052894081c4a2021-09-25Wishart LabView Spectrum
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 IDFDB009180
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 IDNot Available
Good Scents IDrw1081401
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .