| Pubchem ID | 8038 |
|---|---|
| CAS | 110-19-0 |
| IUPAC name | 2-methylpropyl acetate |
| Synonyms | 2-Methylpropyl acetate|Isobutyl ethanoate|Acetic acid, 2-methylpropyl ester|2-Methyl-1-propyl acetate|2-Methylpropyl ethanoate|Acetic acid, isobutyl ester|Acetic Acid Isobutyl Ester|Acetate d'isobutyle|iso-butyl acetate|Isobutylacetat|beta-Methylpropyl ethanoate |
| Categories | Flavor enhancer |
| SMILES | CC(C)COC(=O)C |
| InCheykey | InChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/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 | Weaker / Non binder | Medium | Non - Inhibitor | Non Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Non-Carcinogen | Non-Toxic | Non-Mutagen | Irritant | Non-Irritant | Non-Irritant | Degradable |