| Pubchem ID | 7762 |
|---|---|
| CAS | 105-54-4 |
| IUPAC name | ethyl butanoate |
| Synonyms | - |
| Categories | Flavor enhancer |
| SMILES | CCCC(=O)OCC |
| InCheykey | InChI=1S/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3 |
| Natural | YES |
| E No. | - |
| GHS Siginal | Warning |
| ADI Value | 0-15 mg/kg bw |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 116.16 | 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 | 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 |