| Pubchem ID | 8051 |
|---|---|
| CAS | 110-43-0 |
| IUPAC name | heptan-2-one |
| Synonyms | Heptan-2-one|Butylacetone|Methyl pentyl ketone|Methyl amyl ketone|n-Amyl methyl ketone|Methyl n-amyl ketone|Amyl methyl ketone|Heptanone|n-Pentyl methyl ketone|Pentyl methyl ketone|Methyl n-pentyl ketone |
| Categories | Flavor enhancer |
| SMILES | CCCCCC(=O)C |
| InCheykey | InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3 |
| 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 |
|---|---|---|---|---|
| 114.188 | 0 | 1 | 4 | 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 | Non Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Non-Carcinogen | Non-Toxic | Non-Mutagen | Irritant | Irritant | Irritant | Degradable |