AromaDb: A Database of Plant's Aroma Molecules

Neo-Menthol Details

: IUPAC Name
(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-ol
:Chemical Class
Monoterpene
:CAS Registry Number
2216-52-6
:Description

:Fragrance Type
mint

Physical and Chemical properties

PUBCHEM ID439263
Molecular Weight (mg/mol)156.265
Molecular FormulaC10H20O
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
IUPAC Name(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-ol
Canonical SMILESCC(C)C1CCC(C)CC1O
PUBCHEM IUPAC INCHIKEYNOOLISFMXDJSKH-UTLUCORTSA-N
Solubility Level3
Vapour Pressure-1.019

Absorption and Metabolism information

XLOGP3 AA3
CACTVS TPSA20.2
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.779
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD501.95751 g/kg_body_weight
Ocular IrritancySevere
Hepatotoxic#Prediction0
Effected Human GenesTRPM8,TRPA1,TRPV3,OPRK1,TAC1,UGT2B4,IDO1,TRPV1,KCNMA1,IL1B,TOP1,CFTR,SLC12A2

Ecological Information

Aerobic Biodegradability PredictionNon-Degradable

Hazard(s) Identification

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

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1 2216-52-6
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 2216-52-6 Neo-Menthol

Compound Image


2D Structure

Download




Download Sdf File Download PDB File Download MOL File
View Similar Structures
(External database - ChemAxon)