AromaDb: A Database of Plant's Aroma Molecules

Z-3-Hexenyl Acetate Details

: IUPAC Name
hex-3-enyl acetate
:Chemical Class
Ester
:CAS Registry Number
1708-82-3
:Description

:Fragrance Type
banana

Physical and Chemical properties

PUBCHEM ID15574
Molecular Weight (mg/mol)142.196
Molecular FormulaC8H14O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
IUPAC Namehex-3-enyl acetate
Canonical SMILESCC/C=C/CCOC(C)=O
PUBCHEM IUPAC INCHIKEYNPFVOOAXDOBMCE-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure-0.356

Absorption and Metabolism information

XLOGP3 AA1.9
CACTVS TPSA26.3
BBB Level2
Absorption Level0
EXT PPB#Prediction0
AlogP981.817
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD505.38982 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 1708-82-3
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 1708-82-3 Z-3-Hexenyl Acetate

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Garden heliotrope Heliotropium floridum essential oil

Compound Image


2D Structure

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(External database - ChemAxon)