| Pubchem ID | 13357 |
|---|---|
| CAS | 868-57-5 |
| IUPAC name | methyl 2-methylbutanoate |
| Synonyms | Butanoic acid, 2-methyl-, methyl ester|2-Methylbutyric acid methyl ester|methyl 2-methyl butyrate|Methyl (S)-2-Methylbutanoate|Methyl DL-2-Methylbutyrate |
| Categories | Flavor enhancer |
| SMILES | CCC(C)C(=O)OC |
| InCheykey | InChI=1S/C6H12O2/c1-4-5(2)6(7)8-3/h5H,4H2,1-3H3 |
| 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 |
|---|---|---|---|---|
| 116.16 | 0 | 2 | 3 | 26.3 |
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 |