AromaDb: A Database of Plant's Aroma Molecules

cis-3-Hexenyl phenylacetate Details

: IUPAC Name
[(Z)-hex-3-enyl] 2-phenylacetate
:Chemical Class
:CAS Registry Number
42436-07-7
:Description

:Fragrance Type
banana

Physical and Chemical properties

PUBCHEM ID5367698
Molecular Weight (mg/mol)218.292
Molecular FormulaC14H18O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count7
IUPAC Name[(Z)-hex-3-enyl] 2-phenylacetate
Canonical SMILESCC/C=C/CCOC(=O)Cc1ccccc1
PUBCHEM IUPAC INCHIKEYFJKFIIYSBXHBCT-ARJAWSKDSA-N
Solubility Level3
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA26.3
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP983.516
EXT CYP2D6#Prediction1

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD501.97317 g/kg_body_weight
Ocular IrritancyNone
Hepatotoxic#Prediction0
Effected Human Genes

Ecological Information

Aerobic Biodegradability PredictionDegradable

Hazard(s) Identification

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

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1 42436-07-7
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 42436-07-7 cis-3-Hexenyl phenylacetate

Compound Image


2D Structure

Download




Download Sdf File Download PDB File Download MOL File
View Similar Structures