AromaDb: A Database of Plant's Aroma Molecules

5-Methylhexanenitrile Details

: IUPAC Name
5-methylhexanenitrile
:Chemical Class
:CAS Registry Number
19424-34-1
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID29593
Molecular Weight (mg/mol)111.185
Molecular FormulaC7H13N
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count3
IUPAC Name5-methylhexanenitrile
Canonical SMILESCC(C)CCCC#N
PUBCHEM IUPAC INCHIKEYCHWIKAJVZUSSML-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure0.284

Absorption and Metabolism information

XLOGP3 AA2.1
CACTVS TPSA23.8
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.331
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD500.925371 g/kg_body_weight
Ocular IrritancyNone
Hepatotoxic#Prediction1
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 19424-34-1
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 19424-34-1 5-Methylhexanenitrile

Compound Image


2D Structure

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