| Pubchem ID | 7802 |
|---|---|
| CAS | 106-35-4 |
| IUPAC name | heptan-3-one |
| Synonyms | Heptan-3-one|Butyl ethyl ketone|n-Butyl ethyl ketone|Ethylbutylcetone|Aethylbutylketon|Ethyl n-butyl ketone|Ethylbutylketon|Etilbutilchetone|Eptan-3-one|Ethyl-n-butyl ketone |
| Categories | Flavor enhancer |
| SMILES | CCCCC(=O)CC |
| InCheykey | InChI=1S/C7H14O/c1-3-5-6-7(8)4-2/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 | Binder | High | Non - Inhibitor | Non Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Carcinogen | Non-Toxic | Non-Mutagen | Irritant | Non-Irritant | Irritant | Degradable |