| Pubchem ID | 12044 |
|---|---|
| CAS | 617-50-5 |
| IUPAC name | propan-2-yl 2-methylpropanoate |
| Synonyms | Isobutyric Acid Isopropyl Ester|Isopropyl 2-methylpropanoate|propan-2-yl 2-methylpropanoate|Isobutyric acid, isopropyl ester|Propanoic acid, 2-methyl-, 1-methylethyl ester |
| Categories | Flavor enhancer |
| SMILES | CC(C)C(=O)OC(C)C |
| InCheykey | InChI=1S/C7H14O2/c1-5(2)7(8)9-6(3)4/h5-6H,1-4H3 |
| 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 |
|---|---|---|---|---|
| 130.187 | 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 | Slightly Soluble | Weaker / Non binder | High | Non - Inhibitor | Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Carcinogen | Non-Toxic | Non-Mutagen | Irritant | Non-Irritant | Irritant | Degradable |