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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:57:59 UTC
Update Date2019-07-23 06:24:36 UTC
HMDB IDHMDB0037707
Secondary Accession Numbers
  • HMDB37707
Metabolite Identification
Common NameCinnamyl phenylacetate
DescriptionCinnamyl phenylacetate belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. Cinnamyl phenylacetate is a balsam, chrysanthemum, and spicy tasting compound. Based on a literature review very few articles have been published on Cinnamyl phenylacetate.
Structure
Data?1563863076
Synonyms
ValueSource
Cinnamyl 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
(2Z)-3-Phenylprop-2-en-1-yl 2-phenylacetic acidGenerator
Chemical FormulaC17H16O2
Average Molecular Weight252.3077
Monoisotopic Molecular Weight252.115029756
IUPAC Name(2Z)-3-phenylprop-2-en-1-yl 2-phenylacetate
Traditional Name(2Z)-3-phenylprop-2-en-1-yl 2-phenylacetate
CAS Registry Number7492-65-1
SMILES
O=C(CC1=CC=CC=C1)OC\C=C/C1=CC=CC=C1
InChI Identifier
InChI=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
Chemical Taxonomy
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
Ontology
Disposition

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0021 g/LALOGPS
logP10(4.25) g/LALOGPS
logP10(4.09) g/LChemAxon
logS10(-5.1) g/LALOGPS
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+160.47731661259
DarkChem[M-H]-157.30431661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Cinnamyl phenylacetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9300000000-9de9e92d90fa53c8930a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cinnamyl phenylacetate 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 phenylacetate 10V, Positive-QTOFsplash10-0uxr-1890000000-dddcea0f9dd1e412a7f72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnamyl phenylacetate 20V, Positive-QTOFsplash10-014i-1900000000-bcea9262a52e832793c72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnamyl phenylacetate 40V, Positive-QTOFsplash10-0006-9500000000-8daa37dc097da2627fdb2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnamyl phenylacetate 10V, Negative-QTOFsplash10-0uxr-1960000000-866256eb828a68a1aaa12017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnamyl phenylacetate 20V, Negative-QTOFsplash10-014r-1900000000-0d1f713c97ab924691172017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnamyl phenylacetate 40V, Negative-QTOFsplash10-014l-4900000000-23947b673e5c1f1f1a982017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnamyl phenylacetate 10V, Positive-QTOFsplash10-014r-2910000000-3495a241f9c1a704b8ea2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnamyl phenylacetate 20V, Positive-QTOFsplash10-00kf-7910000000-1e84ae340de17a2251582021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnamyl phenylacetate 40V, Positive-QTOFsplash10-00kf-9500000000-b204915b92c2c8bbc5bb2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnamyl phenylacetate 10V, Negative-QTOFsplash10-0udi-1190000000-0cbb5c69af336aede2e22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnamyl phenylacetate 20V, Negative-QTOFsplash10-0006-9310000000-f8c90b525d99470a3ba22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnamyl phenylacetate 40V, Negative-QTOFsplash10-0006-9200000000-d2a3671327024f2ef05c2021-09-24Wishart 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 IDFDB016835
KNApSAcK IDNot Available
Chemspider ID30777200
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound92468421
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents 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.. .