AromaDb: A Database of Plant's Aroma Molecules

Dimethylpyruvic acid Details

: IUPAC Name
3-Methyl-2-oxobutanoicacid
:Chemical Class
:CAS Registry Number
759-05-7
:Description

:Fragrance Type
fruity aroma??

Physical and Chemical properties

PUBCHEM ID49
Molecular Weight (mg/mol)116.119
Molecular FormulaC5H8O3
Hydrogen Bond Donor CountNA
Hydrogen Bond Acceptor CountNA
Rotatable Bond CountNA
IUPAC Name3-Methyl-2-oxobutanoicacid
Canonical SMILESCC(C)C(=O)C(=O)O
PUBCHEM IUPAC INCHIKEYQHKABHOOEWYVLI-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure-0.924

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSANA
BBB Level3
Absorption Level0
EXT PPB#Prediction0
AlogP980.801
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 LD500.89985
Ocular IrritancySevere
Hepatotoxic#Prediction1
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
1 759-05-7 NA NA NA NA NA
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 759-05-7 Dimethylpyruvic acid

Compound Image


2D Structure

Download




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