| Pubchem ID | 11176 |
|---|---|
| CAS | 557-00-6 |
| IUPAC name | propyl 3-methylbutanoate |
| Synonyms | Propyl 3-methylbutanoate|Propyl isopentanoate|Butanoic acid, 3-methyl-, propyl ester|Isovaleric acid, propyl ester|Propyl 3-methylbutyrate|Propyl isovalerianate |
| Categories | Flavor enhancer |
| SMILES | CCCOC(=O)CC(C)C |
| InCheykey | InChI=1S/C8H16O2/c1-4-5-10-8(9)6-7(2)3/h7H,4-6H2,1-3H3 |
| 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 |
|---|---|---|---|---|
| 144.214 | 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 | Weaker / Non 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 |