| Pubchem ID | 31271 |
|---|---|
| CAS | 123-79-5 |
| IUPAC name | dioctyl hexanedioate |
| Synonyms | Dioctyl hexanedioate|Di-n-octyl adipate|Hexanedioic acid, dioctyl ester|Adipic acid, dioctyl ester|Dicaprylyl adipate|1,6-dioctyl hexanedioate |
| Categories | Flavor enhancer |
| SMILES | CCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC |
| InCheykey | InChI=1S/C22H42O4/c1-3-5-7-9-11-15-19-25-21(23)17-13-14-18-22(24)26-20-16-12-10-8-6-4-2/h3-20H2,1-2H3 |
| Natural | nan |
| E No. | - |
| GHS Siginal | Warning |
| ADI Value | - |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 370.574 | 0 | 4 | 21 | 52.6 |
ADME Predicted Parameters
| Human Intestinal Absorption | Aqueous Solubility Level | Plasma Protein Binding Level | Blood Brain Barrier Penetration | CYP2DE Binding Level | Hepatotoxicity Level |
|---|---|---|---|---|---|
| Very Low Absorption | Low Solubility | Binder | Undefined | 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 |