| Pubchem ID | 69354 |
|---|---|
| CAS | 624-45-3 |
| IUPAC name | methyl 4-oxopentanoate |
| Synonyms | Methyl 4-oxopentanoate|methyllevulinate|Levulinic Acid Methyl Ester|Methyl 4-oxovalerate|Pentanoic acid, 4-oxo-, methyl ester|Levulinic acid, methyl ester|4-Oxovaleric Acid Methyl Ester |
| Categories | Flavor enhancer |
| SMILES | CC(=O)CCC(=O)OC |
| InCheykey | InChI=1S/C6H10O3/c1-5(7)3-4-6(8)9-2/h3-4H2,1-2H3 |
| 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 |
|---|---|---|---|---|
| 130.143 | 0 | 3 | 4 | 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 |
|---|---|---|---|---|---|---|
| Non-Carcinogen | Toxic | Non-Mutagen | Irritant | Non-Irritant | Non-Irritant | Degradable |