AromaDb: A Database of Plant's Aroma Molecules

2-Cyclohexenone Details

: IUPAC Name
:Chemical Class
:CAS Registry Number
930-68-7
:Description

:Fragrance Type
roasted savoury aroma

Physical and Chemical properties

PUBCHEM ID13594
Molecular Weight (mg/mol)96.13
Molecular FormulaC6H8O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
IUPAC Name
Canonical SMILESO=C1/C=CCCC1
PUBCHEM IUPAC INCHIKEYFWFSEYBSWVRWGL-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA26.3
BBB Level2
Absorption Level0
EXT PPB#Prediction1
AlogP981.291
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 LD501.37162
Ocular IrritancySevere
Hepatotoxic#Prediction0
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
1 930-68-7 NA NA NA NA NA
2 930-68-7 NA NA NA NA NA
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 930-68-7 2-Cyclohexenone

Compound Image


2D Structure

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