AromaDb: A Database of Plant's Aroma Molecules

Isopulegone Details

: IUPAC Name
5-methyl-2-prop-1-en-2-ylcyclohexan-1-one
:Chemical Class
Monoterpene
:CAS Registry Number
529-00-0
:Description

:Fragrance Type
mint

Physical and Chemical properties

PUBCHEM ID34645
Molecular Weight (mg/mol)152.233
Molecular FormulaC10H16O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
IUPAC Name5-methyl-2-prop-1-en-2-ylcyclohexan-1-one
Canonical SMILESC=C(C)C1CCC(C)CC1=O
PUBCHEM IUPAC INCHIKEYRMIANEGNSBUGDJ-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-1.141

Absorption and Metabolism information

XLOGP3 AA2.8
CACTVS TPSA17.1
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.54
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDASingle-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD501.50722 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
1 529-00-0
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 529-00-0 Isopulegone

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 American wild mint Mentha essential canadensis essential oil

Compound Image


2D Structure

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(External database - ChemAxon)