AromaDb: A Database of Plant's Aroma Molecules

Allyl-alpha-ionone Details

: IUPAC Name
:Chemical Class
:CAS Registry Number
:Description

:Fragrance Type
woody

Physical and Chemical properties

PUBCHEM ID5365976
Molecular Weight (mg/mol)232.368
Molecular FormulaC16H24O
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
IUPAC Name
Canonical SMILESC=CCCC(=O)/C=C/[C@@H]1/C(C)=CCCC1(C)C
PUBCHEM IUPAC INCHIKEYFXCYGAGBPZQRJE-AUECHBEKSA-N
Solubility Level2
Vapour Pressure-3.218

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA26.02
BBB Level0
Absorption Level0
EXT PPB#Prediction1
AlogP984.349
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 LD501.14759
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 Allyl-alpha-ionone

Compound Image


2D Structure

Download




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