| Pubchem ID | 58 |
|---|---|
| CAS | 600-18-0 |
| IUPAC name | 2-oxobutanoic acid |
| Synonyms | 2-oxobutanoic acid|2-ketobutyric acid|2-oxobutyric acid|2-oxobutyrate|Ketobutyrate|3-Methylpyruvic acid|2-oxobutanoate|Pyruvic acid, methyl-|Butyric acid, 2-oxo-|Formic acid, propionyl-|alpha-Oxo-n-butyric acid|2-Ketobutanoic acid|alpha-oxobutyric acid|3-methyl pyruvic acid|2-Oxo-n-butyric acid|alpha-ketobutyrate|2-oxo-butyrate|Propionylformic acid|2-oxo-Butyric acid|2-oxo-butanoic acid|alpha-Ketobutric acid|2-Ketobutanoate|2-keto-butyrate |
| Categories | Flavor enhancer |
| SMILES | CCC(=O)C(=O)O |
| InCheykey | InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7) |
| 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 |
|---|---|---|---|---|
| 102.089 | 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 |
|---|---|---|---|---|---|---|
| Non-Carcinogen | Non-Toxic | Non-Mutagen | Irritant | Irritant | Irritant | Degradable |