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 ID 8908
Molecular Weight (g/mol) 144.211
Molecular Formula C8H16O2
Hydrogen Bond Donor Count 0
Hydrogen Bond Acceptor Count 2
Rotatable Bond Count 6
IUPAC Name hexyl acetate
Canonical SMILES CCCCCCOC(C)=O
PUBCHEM IUPAC INCHIKEY AOGQPLXWSUTHQB-UHFFFAOYSA-N
Solubility Level 3
Vapour Pressure 0.076

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA 26.3
BBB Level 1
Absorption Level 0
EXT PPB#Prediction 0
AlogP98 2.262
EXT CYP2D6#Prediction 0

Toxicological Information

Mouse Female FDA Non-Carcinogen
Mouse Male FDA Multi-Carcinogen
Rat Female FDA Single-Carcinogen
Rat Male FDA Non-Carcinogen
Ames Prediction Non-Mutagen
Developmental / Reproductive Toxicity Non-Toxic
Rat Oral LD50 7.68966 g/kg_body_weight
Ocular Irritancy None
Hepatotoxic#Prediction 0
Effected Human Genes

Ecological Information

Aerobic Biodegradability Prediction Degradable

Hazard(s) Identification

Physical hazards not classified
Health hazards Mild
Environmental hazards not classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteractionInteraction Actions PubMed Id
1142-92-7
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

Download




Download Sdf File Download PDB File Download MOL File
View Similar Structures (External DB)