AromaDb: A Database of Plant's Aroma Molecules

(E)-Cinnamyl Acetate Details

: IUPAC Name
(E)-3-phenylprop-2-enyl] acetate
:Chemical Class
Ester
:CAS Registry Number
:Description

:Fragrance Type
sweet

Physical and Chemical properties

PUBCHEM ID5282110
Molecular Weight (mg/mol)176.212
Molecular FormulaC11H12O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
IUPAC Name[(E)-3-phenylprop-2-enyl] acetate
Canonical SMILESCC(=O)OC/C=C/c1ccccc1
PUBCHEM IUPAC INCHIKEYWJSDHUCWMSHDCR-VMPITWQZSA-N
Solubility Level3
Vapour Pressure-2.218

Absorption and Metabolism information

XLOGP3 AA2.3
CACTVS TPSA26.3
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.072
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDASingle-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD502.12587 g/kg_body_weight
Ocular IrritancyNone
Hepatotoxic#Prediction0
Effected Human GenesAKR1A1, ADH1A

Ecological Information

Aerobic Biodegradability PredictionDegradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards Mild
Environmental hazardsnot classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 (E)-Cinnamyl Acetate

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Holy basil Ocimum tenuiflorum essential oil
2 Balinese Cananga odorata essential oil

Compound Image


2D Structure

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(External database - ChemAxon)