AromaDb: A Database of Plant's Aroma Molecules

2,2,6-trimethylcyclohexanone Details

: IUPAC Name
2,2,6-trimethylcyclohexan-1-one
:Chemical Class
Ketone
:CAS Registry Number
2408-37-9
:Description

:Fragrance Type
tobacco

Physical and Chemical properties

PUBCHEM ID17000
Molecular Weight (mg/mol)140.223
Molecular FormulaC9H16O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
IUPAC Name2,2,6-trimethylcyclohexan-1-one
Canonical SMILESCC1CCCC(C)(C)C1=O
PUBCHEM IUPAC INCHIKEYZPVOLGVTNLDBFI-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure0.006

Absorption and Metabolism information

XLOGP3 AA2.4
CACTVS TPSA17.1
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.656
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD501.81352 g/kg_body_weight
Ocular IrritancyModerate
Hepatotoxic#Prediction1
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
1 2408-37-9
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 2408-37-9 2,2,6-trimethylcyclohexanone

Compound Image


2D Structure

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