AromaDb: A Database of Plant's Aroma Molecules

Hexyl Acetate Details

: IUPAC Name
hexyl acetate
:Chemical Class
:CAS Registry Number
142-92-7
:Description

:Fragrance Type
fruity

Physical and Chemical properties

PUBCHEM ID8908
Molecular Weight (mg/mol)144.211
Molecular FormulaC8H16O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
IUPAC Namehexyl acetate
Canonical SMILESCCCCCCOC(C)=O
PUBCHEM IUPAC INCHIKEYAOGQPLXWSUTHQB-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure0.076

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA26.3
BBB Level1
Absorption Level0
EXT PPB#Prediction0
AlogP982.262
EXT CYP2D6#Prediction0

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 LD507.68966 g/kg_body_weight
Ocular IrritancyNone
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
1 142-92-7
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 142-92-7 Hexyl Acetate

Compound Image


2D Structure

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(External database - ChemAxon)