AromaDb: A Database of Plant's Aroma Molecules

(E)-Beta-Ionone Details

: IUPAC Name
(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
:Chemical Class
Ketone
:CAS Registry Number
79-77-6
:Description

beta-Ionone is found in carrot. beta-Ionone is found in many essential oils including oil of Boronia megastigma (brown boronia) and commercial ionone. beta-Ionone is a flavouring agent. Beta-ionone has been shown to exhibit anti-proliferative function

:Fragrance Type
raspberry

Physical and Chemical properties

PUBCHEM ID638014
Molecular Weight (mg/mol)192.297
Molecular FormulaC13H20O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
IUPAC Name(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
Canonical SMILESCC(=O)/C=C/C1=C(C)/CCCC1(C)C
PUBCHEM IUPAC INCHIKEYPSQYTAPXSHCGMF-BQYQJAHWSA-N
Solubility Level2
Vapour Pressure-1.482

Absorption and Metabolism information

XLOGP3 AA2.9
CACTVS TPSA17.1
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP983.355
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD500.71153 g/kg_body_weight
Ocular IrritancyNone
Hepatotoxic#Prediction0
Effected Human Genes

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 79-77-6
2 79-77-6
3 79-77-6
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 79-77-6 (E)-Beta-Ionone

Compound Image


2D Structure

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