AromaDb: A Database of Plant's Aroma Molecules

Neo-Isopulegyl Acetate Details

: IUPAC Name
[(1R,2R,5S)-5-methyl-2-prop-1-en-2-ylcyclohexyl] acetate
:Chemical Class
:CAS Registry Number
:Description

:Fragrance Type
mint

Physical and Chemical properties

PUBCHEM ID7058097
Molecular Weight (mg/mol)196.286
Molecular FormulaC12H20O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
IUPAC Name[(1R,2R,5S)-5-methyl-2-prop-1-en-2-ylcyclohexyl] acetate
Canonical SMILESC=C(C)C1CCC(C)CC1OC(C)=O
PUBCHEM IUPAC INCHIKEYHLHIVJRLODSUCI-MVWJERBFSA-N
Solubility Level3
Vapour Pressure-1.405

Absorption and Metabolism information

XLOGP3 AA3.5
CACTVS TPSA26.3
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.962
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDASingle-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDASingle-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD506.13954 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
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 Neo-Isopulegyl Acetate

Compound Image


2D Structure

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