| Pubchem ID | 61346 |
|---|---|
| CAS | 4312-99-6 |
| IUPAC name | oct-1-en-3-one |
| Synonyms | Vinyl amyl ketone|Amyl vinyl ketone|Pentyl vinyl ketone|n-Amyl vinyl ketone|1-octene-3-one|FEMA No. 3515|n-pentyl vinyl ketone|Octen-3-one, 1 |
| Categories | Flavor enhancer |
| SMILES | CCCCCC(=O)C=C |
| InCheykey | InChI=1S/C8H14O/c1-3-5-6-7-8(9)4-2/h4H,2-3,5-7H2,1H3 |
| 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 |
|---|---|---|---|---|
| 126.199 | 0 | 1 | 5 | 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 | Slightly Soluble | Binder | High | Non - Inhibitor | Non 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 |