AromaDb: A Database of Plant's Aroma Molecules

Beta-Cyclocitrylidene butanone Details

: IUPAC Name
Methyl-beta-ionone
:Chemical Class
:CAS Registry Number
:Description

:Fragrance Type
NA

Physical and Chemical properties

PUBCHEM ID61072
Molecular Weight (mg/mol)206.33
Molecular FormulaC14H22O
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
IUPAC NameMethyl-beta-ionone
Canonical SMILESCCC(=O)/C=C/C1=C(C)/CCCC1(C)C
PUBCHEM IUPAC INCHIKEYLMWNGLDCJDIIBR-CMDGGOBGSA-N
Solubility Level2
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA37.29
BBB Level0
Absorption Level0
EXT PPB#Prediction1
AlogP984.022
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDAMulti-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD500.733723
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
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 Beta-Cyclocitrylidene butanone

Compound Image


2D Structure

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