| Pubchem ID | 7945 |
|---|---|
| CAS | 108-64-5 |
| IUPAC name | ethyl 3-methylbutanoate |
| Synonyms | Ethyl 3-methylbutanoate|Ethyl 3-methylbutyrate|Ethyl isopentanoate|Ethylisovalerate|Butanoic acid, 3-methyl-, ethyl ester|Isovaleric acid, ethyl ester|Ethyl beta-methylbutyrate|Ethyl isovalerianate|3-Methylbutyric acid ethyl ester|3-Methylbutanoic acid ethyl ester |
| Categories | Flavor enhancer |
| SMILES | CCOC(=O)CC(C)C |
| InCheykey | InChI=1S/C7H14O2/c1-4-9-7(8)5-6(2)3/h6H,4-5H2,1-3H3 |
| 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 |
|---|---|---|---|---|
| 130.187 | 0 | 2 | 4 | 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 | 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 |