| Common Name |
Cinnamyl acetate
| Description |
Cinnamyl acetate is found in ceylan cinnamon. Cinnamyl acetate is a constituent of Cassia and basil oils. Also present in guava fruit and peel, starfruit, melon and strawberry jam. Cinnamyl acetate is a flavouring ingredient.Cinnamyl acetate belongs to the family of Phenylpropenes. These are compounds containing a phenylpropene moeity, which consists of a propene substituent bound to a phenyl group.
| Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB29699 (Cinnamyl acetate)
| Synonyms |
| Value |
Source |
(2E)-3-Phenyl-2-propenyl acetateHMDB
(e)-Cinnamyl acetateHMDB
3-Phenyl-2-propenyl acetateHMDB
FEMA 2293HMDB
trans-Cinnamyl acetateHMDB
| Chemical Formlia |
C11H12O2
| Average Molecliar Weight |
176.2118
| Monoisotopic Molecliar Weight |
176.083729628
| IUPAC Name |
(2Z)-3-phenylprop-2-en-1-yl acetate
| Traditional Name |
(2Z)-3-phenylprop-2-en-1-yl acetate
| CAS Registry Number |
21040-45-9
| SMILES |
CC(=O)OCC=C/C1=CC=CC=C1
| InChI Identifier |
InChI=1S/C11H12O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-8H,9H2,1H3/b8-5-
| InChI Key |
WJSDHUCWMSHDCR-YVMONPNESA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as styrenes. These are organic compounds containing an ethenylbenzene moiety.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Benzenoids
| Sub Class |
Benzene and substituted derivatives
| Direct Parent |
Styrenes
| Alternative Parents |
Carboxylic acid esters
Monocarboxylic acids and derivatives
Organic oxides
Hydrocarbon derivatives
Carbonyl compounds
| 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
| Molecliar Framework |
Aromatic homomonocyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Flavoring Agent
| Cellliar locations |
Membrane
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.14 mg/mLALOGPS
logP2.92ALOGPS
logP2.26ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity52.34 m3·mol-1ChemAxon
Polarizability19.41 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
| Biological Properties |
| Cellliar Locations |
Membrane
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000889
| KNApSAcK ID |
C00035072
| Chemspider ID |
4475104
| KEGG Compound ID |
C12299
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29699
| Metagene Link |
HMDB29699
| METLIN ID |
Not Available
| PubChem Compound |
5315912
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: NT157
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 18687967