AromaDb: A Database of Plant's Aroma Molecules

Celery ketone Details

: IUPAC Name
3-Methyl-5-propyl-2-cyclohexen-1-one
:Chemical Class
:CAS Registry Number
:Description

:Fragrance Type
NA

Physical and Chemical properties

PUBCHEM ID3782139
Molecular Weight (mg/mol)152.238
Molecular FormulaC10H16O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
IUPAC Name3-Methyl-5-propyl-2-cyclohexen-1-one
Canonical SMILESCCC[C@@H]1C/C(C)=CC(=O)C1
PUBCHEM IUPAC INCHIKEYURQMEZRQHLCJKR-SECBINFHSA-N
Solubility Level3
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA18.46
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.901
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD503.69264
Ocular IrritancySevere
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
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 Celery ketone

Compound Image


2D Structure

Download




Download Sdf File Download PDB File Download MOL File
View Similar Structures