| Pubchem ID | 6590 |
|---|---|
| CAS | 79-31-2 |
| IUPAC name | 2-methylpropanoic acid |
| Synonyms | 2-Methylpropanoic acid|Isobutanoic acid|2-Methylpropionic acid|Propanoic acid, 2-methyl-|Dimethylacetic acid|Isopropylformic acid|Iso-butyric acid|Isobutyrate |
| Categories | Flavor enhancer |
| SMILES | CC(C)C(=O)O |
| InCheykey | InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6) |
| 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 |
|---|---|---|---|---|
| 88.106 | 1 | 2 | 1 | 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 | Weaker / Non 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 |