| Pubchem ID | 8314 |
|---|---|
| CAS | 116-53-0 |
| IUPAC name | 2-methylbutanoic acid |
| Synonyms | DL-2-Methylbutyric acid|Butanoic acid, 2-methyl-|Methylbutyric acid|Ethylmethylacetic acid|2-Methyl butyric acid|2-Methybutyric acid|Methylethylacetic acid|Active valeric acid|Butyric acid, 2-methyl- |
| Categories | Flavor enhancer |
| SMILES | CCC(C)C(=O)O |
| InCheykey | InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(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 |
|---|---|---|---|---|
| 102.133 | 1 | 2 | 2 | 37.3 |
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 | Binder | Medium | 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 |