| Pubchem ID | 12412763 |
|---|---|
| CAS | 39156-54-2 |
| IUPAC name | ethyl 2,5-dimethyl-4-oxofuran-3-carboxylate |
| Synonyms | - |
| Categories | Flavor enhancer |
| SMILES | CCOC(=O)C1=C(OC(C1=O)C)C |
| InCheykey | InChI=1S/C9H12O4/c1-4-12-9(11)7-5(2)13-6(3)8(7)10/h6H,4H2,1-3H3 |
| Natural | nan |
| E No. | - |
| GHS Siginal | - |
| ADI Value | - |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 184.191 | 0 | 4 | 3 | 52.6 |
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 |
|---|---|---|---|---|---|---|
| Non-Carcinogen | Non-Toxic | Non-Mutagen | Irritant | Irritant | Irritant | Degradable |