| Pubchem ID | 12041 |
|---|---|
| CAS | 617-35-6 |
| IUPAC name | ethyl 2-oxopropanoate |
| Synonyms | Ethyl 2-oxopropanoate|Ethyl 2-oxopropionate|Propanoic acid, 2-oxo-, ethyl ester |
| Categories | Flavor enhancer |
| SMILES | CCOC(=O)C(=O)C |
| InCheykey | InChI=1S/C5H8O3/c1-3-8-5(7)4(2)6/h3H2,1-2H3 |
| 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 |
|---|---|---|---|---|
| 116.116 | 0 | 3 | 3 | 43.4 |
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 | Low | 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 | Irritant | Degradable |