| Pubchem ID | 11579 |
|---|---|
| CAS | 123-76-2 |
| IUPAC name | 4-oxopentanoic acid |
| Synonyms | 4-Oxopentanoic acid|Laevulinic acid|Pentanoic acid, 4-oxo-|4-Oxovaleric acid|Levulic acid|3-Acetylpropionic acid|4-Ketovaleric acid|LEVA|gamma-Ketovaleric acid|Acetopropionic acid|Levulinsaeure|Laevulic acid|4-oxo-pentanoic acid|Valeric acid, 4-oxo- |
| Categories | Flavor enhancer |
| SMILES | CC(=O)CCC(=O)O |
| InCheykey | InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8) |
| 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 | 1 | 3 | 3 | 54.4 |
ADME Predicted Parameters
| Human Intestinal Absorption | Aqueous Solubility Level | Plasma Protein Binding Level | Blood Brain Barrier Penetration | CYP2DE Binding Level | Hepatotoxicity Level |
|---|---|---|---|---|---|
| Good Absorption | Too Soluble | 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 | Irritant | Degradable |