AromaDb: A Database of Plant's Aroma Molecules

Isomenthylacetate Details

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

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID6432225
Molecular Weight (mg/mol)198.302
Molecular FormulaC12H22O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
IUPAC Name[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] acetate
Canonical SMILESCC(=O)OC1CC(C)CCC1C(C)C
PUBCHEM IUPAC INCHIKEYXHXUANMFYXWVNG-JLLWLGSASA-N
Solubility Level3
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AA3.6
CACTVS TPSA26.3
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP983.158
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD505.41977 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 Isomenthylacetate

Compound Image


2D Structure

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(External database - ChemAxon)