AromaDb: A Database of Plant's Aroma Molecules

Isopinocarnphone Details

: IUPAC Name
(1R,4R,5S)-4,6,6-trimethylbicyclo[3.1.1]heptan-3-one
:Chemical Class
:CAS Registry Number
547-60-4
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID6427105
Molecular Weight (mg/mol)152.233
Molecular FormulaC10H16O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
IUPAC Name(1R,4R,5S)-4,6,6-trimethylbicyclo[3.1.1]heptan-3-one
Canonical SMILESCC1C(=O)CC2CC1C2(C)C
PUBCHEM IUPAC INCHIKEYMQPHVIPKLRXGDJ-PRJMDXOYSA-N
Solubility Level3
Vapour Pressure-0.945

Absorption and Metabolism information

XLOGP3 AA2.3
CACTVS TPSA17.1
BBB Level1
Absorption Level0
EXT PPB#Prediction0
AlogP981.91
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 ToxicityNon-Toxic
Rat Oral LD500.868927 g/kg_body_weight
Ocular IrritancyMild
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)
1 547-60-4 Isopinocarnphone

Compound Image


2D Structure

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