AromaDb: A Database of Plant's Aroma Molecules

Alpha-Cyclocitrylideneacetone Details

: IUPAC Name
alpha-Ionone
:Chemical Class
:CAS Registry Number
:Description

:Fragrance Type
violet-floral

Physical and Chemical properties

PUBCHEM ID5282108
Molecular Weight (mg/mol)192.303
Molecular FormulaC13H20O
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
IUPAC Namealpha-Ionone
Canonical SMILESCC(=O)/C=C/[C@@H]1/C(C)=CCCC1(C)C
PUBCHEM IUPAC INCHIKEYUZFLPKAIBPNNCA-ABZNLYFFSA-N
Solubility Level3
Vapour Pressure-1.873

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA37.29
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP983.16
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 ToxicityNon-Toxic
Rat Oral LD500.863445
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 Alpha-Cyclocitrylideneacetone

Compound Image


2D Structure

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