AromaDb: A Database of Plant's Aroma Molecules

Methylcyclohexanecarboxylate Details

: IUPAC Name
Methylcyclohexanecarboxylate
:Chemical Class
:CAS Registry Number
1123-25-7
:Description

:Fragrance Type
cheese

Physical and Chemical properties

PUBCHEM ID70744
Molecular Weight (mg/mol)142.2
Molecular FormulaC8H14O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
IUPAC NameMethylcyclohexanecarboxylate
Canonical SMILESCC1(C(=O)O)CCCCC1
PUBCHEM IUPAC INCHIKEYREHQLKUNRPCYEW-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-1.564

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA17.07
BBB Level2
Absorption Level0
EXT PPB#Prediction1
AlogP982.338
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD501.91478
Ocular IrritancySevere
Hepatotoxic#Prediction0
Effected Human GenesNA

Ecological Information

Aerobic Biodegradability PredictionDegradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards Severe
Environmental hazardsnot classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1 1123-25-7 NA NA NA NA NA
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 1123-25-7 Methylcyclohexanecarboxylate

Compound Image


2D Structure

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