| Pubchem ID | 11514 |
|---|---|
| CAS | 589-59-3 |
| IUPAC name | 2-methylpropyl 3-methylbutanoate |
| Synonyms | 2-Methylpropyl 3-methylbutanoate|2-Methylpropyl isovalerate|Isovaleric acid, isobutyl ester|Butanoic acid, 3-methyl-, 2-methylpropyl ester|Isobutyl isopentanoate|Isobutyl 3-methylpropanoate|2-Methylpropyl 3-methylbutyrate|Isobutylisovalerate|Isobutyl 3-methylbutanoate|Isovaleric Acid Isobutyl Ester |
| Categories | Flavor enhancer |
| SMILES | CC(C)CC(=O)OCC(C)C |
| InCheykey | InChI=1S/C9H18O2/c1-7(2)5-9(10)11-6-8(3)4/h7-8H,5-6H2,1-4H3 |
| 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 |
|---|---|---|---|---|
| 158.241 | 0 | 2 | 5 | 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 | Binder | High | Non - Inhibitor | Non 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 | Non-Irritant | Degradable |