AromaDb: A Database of Plant's Aroma Molecules

Diisobutyl ketone Details

: IUPAC Name
2,6-Dimethyl-4-heptanone
:Chemical Class
:CAS Registry Number
108-83-8
:Description

:Fragrance Type
menthol-like

Physical and Chemical properties

PUBCHEM ID7958
Molecular Weight (mg/mol)142.243
Molecular FormulaC9H18O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
IUPAC Name2,6-Dimethyl-4-heptanone
Canonical SMILESCC(C)CC(=O)CC(C)C
PUBCHEM IUPAC INCHIKEYPTTPXKJBFFKCEK-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure0.139

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA18.46
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.645
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 ToxicityToxic
Rat Oral LD501.29311
Ocular IrritancyNone
Hepatotoxic#Prediction1
Effected Human GenesNA

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
1 108-83-8 NA NA NA NA NA
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 108-83-8 Diisobutyl ketone

Compound Image


2D Structure

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