| Pubchem ID | 7895 |
|---|---|
| CAS | 107-87-9 |
| IUPAC name | pentan-2-one |
| Synonyms | Ethyl acetone|Pentanone|Methyl n-propyl ketone|Ethylacetone|Propyl methyl ketone|Metylopropyloketon|Methylpropyl ketone|Methyl-propyl-cetone |
| Categories | Antioxidant |
| SMILES | CCCC(=O)C |
| InCheykey | InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3 |
| 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 |
|---|---|---|---|---|
| 86.134 | 0 | 1 | 2 | 17.1 |
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 | Medium | 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 | Irritant | Irritant | Degradable |