AromaDb: A Database of Plant's Aroma Molecules

(E)-Methyl Cinnamate Details

: IUPAC Name
methyl (E)-3-phenylprop-2-enoate
:Chemical Class
Ester
:CAS Registry Number
1754-62-7
:Description

:Fragrance Type
honey

Physical and Chemical properties

PUBCHEM ID637520
Molecular Weight (mg/mol)162.185
Molecular FormulaC10H10O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
IUPAC Namemethyl (E)-3-phenylprop-2-enoate
Canonical SMILESCOC(=O)/C=C/c1ccccc1
PUBCHEM IUPAC INCHIKEYCCRCUPLGCSFEDV-BQYQJAHWSA-N
Solubility Level3
Vapour Pressure-1.529

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA26.3
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.153
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 LD502.15863 g/kg_body_weight
Ocular IrritancyMild
Hepatotoxic#Prediction0
Effected Human Genes

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 1754-62-7
2 1754-62-7
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 1754-62-7 (E)-Methyl Cinnamate

Compound Image


2D Structure

Download




Download Sdf File Download PDB File Download MOL File
View Similar Structures
(External database - ChemAxon)