AromaDb: A Database of Plant's Aroma Molecules

1-Acetoxy-1-acetylcyclohexane Details

: IUPAC Name
Methyl1-acetoxycyclohexylketone
:Chemical Class
Alkane
:CAS Registry Number
52789-73-8
:Description

:Fragrance Type
honey, floral, fruity

Physical and Chemical properties

PUBCHEM ID62017
Molecular Weight (mg/mol)184.238
Molecular FormulaC10H16O3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
IUPAC NameMethyl1-acetoxycyclohexylketone
Canonical SMILESCC(=O)OC1(C(C)=O)CCCCC1
PUBCHEM IUPAC INCHIKEYGIFAYASOTQVRTG-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-1.851

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA26.3
BBB Level2
Absorption Level0
EXT PPB#Prediction0
AlogP981.531
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD502.27989
Ocular IrritancyMild
Hepatotoxic#Prediction0
Effected Human GenesNA

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 52789-73-8
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 52789-73-8 1-Acetoxy-1-acetylcyclohexane

Compound Image


2D Structure

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