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Showing Compound Cinnamyl acetate (FDB000889)

Record Information
Version1.0
Creation date2010-04-08 22:04:45 UTC
Update date2019-11-26 02:55:35 UTC
Primary IDFDB000889
Secondary Accession Numbers
  • FDB004886
Chemical Information
FooDB NameCinnamyl acetate
DescriptionCinnamyl acetate belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. Cinnamyl acetate is a sweet, balsam, and cinnamon tasting compound. Cinnamyl acetate is found, on average, in the highest concentration within ceylon cinnamons (Cinnamomum verum). Cinnamyl acetate has also been detected, but not quantified in, several different foods, such as figs (Ficus carica), chinese cinnamons (Cinnamomum aromaticum), fruits, guavas (Psidium guajava), and sweet bays (Laurus nobilis). This could make cinnamyl acetate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cinnamyl acetate.
CAS Number21040-45-9
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
Cinnamyl acetic acidGenerator
(2E)-3-Phenyl-2-propenyl acetateHMDB
(e)-Cinnamyl acetateHMDB
3-Phenyl-2-propenyl acetateHMDB
FEMA 2293HMDB
trans-Cinnamyl acetateHMDB
(2Z)-3-Phenylprop-2-en-1-yl acetic acidGenerator
(e)-cinnamyl acetatebiospider
Cinnamyl acetatedb_source
Trans-cinnamyl acetatebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.14 g/LALOGPS
logP2.92ALOGPS
logP2.26ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity52.34 m³·mol⁻¹ChemAxon
Polarizability19.41 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H12O2
IUPAC name(2Z)-3-phenylprop-2-en-1-yl acetate
InChI IdentifierInChI=1S/C11H12O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-8H,9H2,1H3/b8-5-
InChI KeyWJSDHUCWMSHDCR-YVMONPNESA-N
Isomeric SMILESCC(=O)OC\C=C/C1=CC=CC=C1
Average Molecular Weight176.2118
Monoisotopic Molecular Weight176.083729628
Classification
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

Route of exposure:

Biological location:

Source:

Role

Industrial application:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 74.98%; H 6.86%; O 18.16%DFC
Melting PointNot Available
Boiling PointBp18 141°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd124 1.06DFC
Refractive Indexn12D 1.5442DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSCinnamyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-014l-8900000000-93d5e399fc65f9776e89Spectrum
Predicted GC-MSCinnamyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00or-2900000000-e7d60440d583e7bb503b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-1900000000-79541ad72b3777e12eed2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9400000000-85f63489cc788ddb74832016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-4900000000-30108ba537ddb93c428a2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9300000000-34e5e41e36398134b9d42016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9200000000-2c679df5eba77864f5192016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-1900000000-9932ca56f5093d6ca4062021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014l-7900000000-4bafac03960754e20ccb2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014l-9300000000-376cdceb401a9288d48b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9200000000-00c0546286e701be1a2f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9100000000-c0c3b2d322c6c96cf5be2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9000000000-91545f233d6bc755c5162021-09-22View Spectrum
NMRNot Available
ChemSpider ID4475104
ChEMBL IDNot Available
KEGG Compound IDC12299
Pubchem Compound ID5315912
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB29699
CRC / DFC (Dictionary of Food Compounds) IDBLR24-Y:BLR27-B
EAFUS ID651
Dr. Duke ID(E)-CINNAMYL-ACETATE|CINNAMYL-ACETATE
BIGG IDNot Available
KNApSAcK IDC00035072
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1003371
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 / Bioactivities
DescriptorIDDefinitionReference
flavor48318 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.DUKE
nematicide25491 A substance used to destroy pests of the phylum Nematoda (roundworms).DUKE
pesticide25944 Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.DUKE
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.
floral
  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.
balsam
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cinnamon
  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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).