AromaDb: A Database of Plant's Aroma Molecules

1,2-Cyclohexanedione Details

: IUPAC Name
5-Ethyl-2-hydroxy-3-methylcyclopent-2-en-1-one
:Chemical Class
Ketone
:CAS Registry Number
765-87-7
:Description

:Fragrance Type
NA

Physical and Chemical properties

PUBCHEM ID13006
Molecular Weight (mg/mol)112.13
Molecular FormulaC6H8O2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
IUPAC Name5-Ethyl-2-hydroxy-3-methylcyclopent-2-en-1-one
Canonical SMILESO=C1CCCCC1=O
PUBCHEM IUPAC INCHIKEYOILAIQUEIWYQPH-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure-0.645

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA20.23
BBB Level2
Absorption Level0
EXT PPB#Prediction1
AlogP980.734
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDAMulti-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD501.36831
Ocular IrritancyMild
Hepatotoxic#Prediction1
Effected Human GenesNA

Ecological Information

Aerobic Biodegradability PredictionDegradable

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
1 765-87-7 NA NA NA NA NA
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 765-87-7 1,2-Cyclohexanedione

Compound Image


2D Structure

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