AromaDb: A Database of Plant's Aroma Molecules

2,3-Hexanedione Details

: IUPAC Name
undecane-2,4,7,8-tetrone
:Chemical Class
:CAS Registry Number
:Description

:Fragrance Type
butter-sweet

Physical and Chemical properties

PUBCHEM ID91187616
Molecular Weight (mg/mol)212.249
Molecular FormulaC11H16O4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
IUPAC Name
Canonical SMILESCCCC(=O)C(=O)CCC(=O)CC(C)=O
PUBCHEM IUPAC INCHIKEYBAJMAESAVXYEPV-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure-2.616

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA26.3
BBB Level3
Absorption Level0
EXT PPB#Prediction1
AlogP980.752
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 ToxicityToxic
Rat Oral LD502.26602
Ocular IrritancyMild
Hepatotoxic#Prediction0
Effected Human GenesNA

Ecological Information

Aerobic Biodegradability PredictionDegradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards Mild
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 2,3-Hexanedione

Compound Image


2D Structure

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