| Pubchem ID | 71587819 |
|---|---|
| CAS | 852997-28-5 |
| IUPAC name | (2-ethyl-4-oxopyran-3-yl) 2-methylpropanoate |
| Synonyms | - |
| Categories | Flavor enhancer |
| SMILES | CCC1=C(C(=O)C=CO1)OC(=O)C(C)C |
| InCheykey | InChI=1S/C11H14O4/c1-4-9-10(8(12)5-6-14-9)15-11(13)7(2)3/h5-7H,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 |
|---|---|---|---|---|
| 210.229 | 0 | 4 | 4 | 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 | Slightly Soluble | Weaker / Non binder | Low | Non - Inhibitor | Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Non-Carcinogen | Toxic | Non-Mutagen | Irritant | Irritant | Irritant | Degradable |