AromaDb: A Database of Plant's Aroma Molecules

Hexanoic Acid Details

: IUPAC Name
hexanoic acid
:Chemical Class
:CAS Registry Number
142-62-1
:Description

:Fragrance Type
sweet

Physical and Chemical properties

PUBCHEM ID8892
Molecular Weight (mg/mol)116.158
Molecular FormulaC6H12O2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
IUPAC Namehexanoic acid
Canonical SMILESCCCCCC(=O)O
PUBCHEM IUPAC INCHIKEYFUZZWVXGSFPDMH-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure-1.402

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA37.3
BBB Level2
Absorption Level0
EXT PPB#Prediction1
AlogP981.83
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDASingle-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDASingle-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD502.15354 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
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 142-62-1 Hexanoic Acid

Compound Image


2D Structure

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(External database - ChemAxon)