| Pubchem ID | 8858 |
|---|---|
| CAS | 141-79-7 |
| IUPAC name | 4-methylpent-3-en-2-one |
| Synonyms | 4-Methylpent-3-en-2-one|4-Methyl-3-penten-2-one|3-Penten-2-one, 4-methyl-|Methyl isobutenyl ketone|Isopropylideneacetone|Isobutenyl methyl ketone|Mesityloxyde|Mesityloxid|3-Isohexen-2-one|Isopropylidene acetone|Oxyde de mesityle |
| Categories | Flavor enhancer |
| SMILES | CC(=CC(=O)C)C |
| InCheykey | InChI=1S/C6H10O/c1-5(2)4-6(3)7/h4H,1-3H3 |
| 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 |
|---|---|---|---|---|
| 98.145 | 0 | 1 | 1 | 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 | High | Non - Inhibitor | Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Carcinogen | Toxic | Non-Mutagen | Irritant | Irritant | Irritant | Degradable |