AromaDb: A Database of Plant's Aroma Molecules

Cycloheptanemethanol Details

: IUPAC Name
1-(hydroxymethyl)-3-methyl-6-prop-1-en-2-ylcycloheptan-1-ol
:Chemical Class
:CAS Registry Number
141244-55-5
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID71343594
Molecular Weight (mg/mol)198.302
Molecular FormulaC12H22O2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
IUPAC Name1-(hydroxymethyl)-3-methyl-6-prop-1-en-2-ylcycloheptan-1-ol
Canonical SMILESC=C(C)C1CCC(C)CC(O)(CO)C1
PUBCHEM IUPAC INCHIKEYKRAFHOKNGBKXNW-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AA2.6
CACTVS TPSA40.5
BBB Level2
Absorption Level0
EXT PPB#Prediction0
AlogP982.288
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 LD502.21842 g/kg_body_weight
Ocular IrritancyModerate
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 141244-55-5
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 141244-55-5 Cycloheptanemethanol

Compound Image


2D Structure

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(External database - ChemAxon)