AromaDb: A Database of Plant's Aroma Molecules

Acetyl isopentanoyl Details

: IUPAC Name
5-Methyl-2,3-hexanedione
:Chemical Class
:CAS Registry Number
13706-86-0
:Description

:Fragrance Type
buttery

Physical and Chemical properties

PUBCHEM ID26204
Molecular Weight (mg/mol)128.173
Molecular FormulaC7H12O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
IUPAC Name5-Methyl-2,3-hexanedione
Canonical SMILESCC(=O)C(=O)CC(C)C
PUBCHEM IUPAC INCHIKEYPQCLJXVUAWLNSV-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure0.289

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA17.07
BBB Level2
Absorption Level0
EXT PPB#Prediction1
AlogP981.147
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 LD500.782012
Ocular IrritancyMild
Hepatotoxic#Prediction1
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 13706-86-0
2 13706-86-0
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 13706-86-0 Acetyl isopentanoyl

Compound Image


2D Structure

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