| Pubchem ID | 70 |
|---|---|
| CAS | 816-66-0 |
| IUPAC name | 4-methyl-2-oxopentanoic acid |
| Synonyms | 4-methyl-2-oxopentanoic acid|4-Methyl-2-oxovaleric acid|alpha-Ketoisocaproic acid|alpha-ketoisocaproate|Pentanoic acid, 4-methyl-2-oxo-|2-Oxoisocaproate|ketoisocaproate|4-methyl-2-oxopentanoate|2-Oxoisohexanoate|alpha-oxoisocaproate|alpha-Oxoisohexanoate|2-Oxoisocaproic acid|4-methyl-2-oxo-pentanoic acid|Isopropylpyruvic acid|a-Ketoisocaproic acid|2-ketoisocaproate|2-oxo-4-methylpentanoate |
| Categories | Flavor enhancer |
| SMILES | CC(C)CC(=O)C(=O)O |
| InCheykey | InChI=1S/C6H10O3/c1-4(2)3-5(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 | Non-Irritant | Irritant | Degradable |