| Pubchem ID | 49 |
|---|---|
| CAS | 759-05-7 |
| IUPAC name | 3-methyl-2-oxobutanoic acid |
| Synonyms | 3-methyl-2-oxo-butanoic acid|3-Methyl-2-oxobutyric acid|2-Ketoisovaleric acid|alpha-ketovaline|alpha-Ketoisovalerate|alpha-Ketoisovaleric acid|2-oxoisovalerate|2-ketovaline|Butanoic acid, 3-methyl-2-oxo-|Dimethylpyruvic acid|2-Oxoisovaleric acid|3-methyl-2-oxobutanoate|2-keto-3-methylbutyric acid|Isopropylglyoxylic acid|2-oxo-3-methylbutanoate|alpha-keto-isovaleric acid|alpha-oxoisovalerate|2-Oxo-3-methylbutanoic acid|alpha-Oxoisovaleric acid|2-oxoisopentanoat |
| Categories | Flavor enhancer |
| SMILES | CC(C)C(=O)C(=O)O |
| InCheykey | InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8) |
| Natural | YES |
| E No. | - |
| GHS Siginal | - |
| ADI Value | - |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 116.116 | 1 | 3 | 2 | 54.4 |
ADME Predicted Parameters
| Human Intestinal Absorption | Aqueous Solubility Level | Plasma Protein Binding Level | Blood Brain Barrier Penetration | CYP2DE Binding Level | Hepatotoxicity Level |
|---|---|---|---|---|---|
| Good Absorption | Optimal Solubility | Weaker / Non binder | Low | Non - Inhibitor | Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Carcinogen | Non-Toxic | Non-Mutagen | Irritant | Irritant | Irritant | Degradable |