Record Information
Version1.0
Creation date2010-04-08 22:04:45 UTC
Update date2015-07-20 21:35:38 UTC
Primary IDFDB000889
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCinnamyl acetate
DescriptionConstit. of Cassia and basil oils. Also present in guava fruit and peel, starfruit, melon and strawberry jam. Flavouring ingredient
CAS Number21040-45-9
Structure
Thumb
Synonyms
SynonymSource
(2E)-3-Phenyl-2-propenyl acetatebiospider
(e)-cinnamyl acetatebiospider
3-Phenyl-2-propenyl acetatebiospider
Cinnamyl acetatedb_source
FEMA 2293db_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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
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 KeyInChIKey=WJSDHUCWMSHDCR-YVMONPNESA-N
Isomeric SMILESCC(=O)OC\C=C/C1=CC=CC=C1
Average Molecular Weight176
Monoisotopic Molecular Weight176
Classification
DescriptionThis compound belongs to the class of chemical entities known as styrenes. These are organic compounds containing an ethenylbenzene moiety.
KingdomChemical entities
Super ClassOrganic compounds
ClassBenzenoids
Sub ClassBenzene and substituted derivatives
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
Physico-Chemical Properties - Experimental
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
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-014l-8900000000-93d5e399fc65f9776e89View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00or-2900000000-e7d60440d583e7bb503bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-1900000000-79541ad72b3777e12eedView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9400000000-85f63489cc788ddb7483View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-4900000000-30108ba537ddb93c428aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9300000000-34e5e41e36398134b9d4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9200000000-2c679df5eba77864f519View in MoNA
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
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).