| Pubchem ID | 12844 |
|---|---|
| CAS | 713-95-1 |
| IUPAC name | 6-heptyloxan-2-one |
| Synonyms | 5-Dodecanolide|6-Heptyltetrahydro-2H-pyran-2-one|Dodecan-5-olide|delta-Dodecanolactone|2H-Pyran-2-one, 6-heptyltetrahydro-|6-heptyloxan-2-one|5-Dodecalactone|Dodecanolide-1,5|5-Hydroxydodecanoic acid lactone|n-Heptyl-delta-valerolactone |
| Categories | Flavor enhancer |
| SMILES | CCCCCCCC1CCCC(=O)O1 |
| InCheykey | InChI=1S/C12H22O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h11H,2-10H2,1H3 |
| 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 |
|---|---|---|---|---|
| 198.306 | 0 | 2 | 6 | 26.3 |
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 |
|---|---|---|---|---|---|---|
| Non-Carcinogen | Non-Toxic | Non-Mutagen | Irritant | Non-Irritant | Non-Irritant | Degradable |