| Pubchem ID | 47 |
|---|---|
| CAS | 1460-34-0 |
| IUPAC name | 3-methyl-2-oxopentanoic acid |
| Synonyms | 3-Methyl-2-oxopentanoic acid|ketoisoleucine|alpha-Keto-beta-methylvaleric acid|2-Oxo-3-methylvalerate|3-Ethyl-3-methylpyruvic acid|2-oxoisoleucine|3-methyl-2-oxopentanoate|3-methyl-2-oxo-pentanoic acid|2-oxo-3-methyl-n-valeric acid|3-Methyl-2-oxovaleric|alpha-keto-beta-methyl-n-valeric acid|2-Oxo-3-methylpentanoic acid|alpha-oxo-beta-methylvaleric acid| |
| Categories | Flavor enhancer |
| SMILES | CCC(C)C(=O)C(=O)O |
| InCheykey | InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9) |
| 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 |
|---|---|---|---|---|
| 130.143 | 1 | 3 | 3 | 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 | Toxic | Non-Mutagen | Irritant | Irritant | Irritant | Degradable |