| Pubchem ID | 31250 |
|---|---|
| CAS | 123-28-4 |
| IUPAC name | dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate |
| Synonyms | - |
| Categories | Flavor enhancer |
| SMILES | CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC |
| InCheykey | InChI=1S/C30H58O4S/c1-3-5-7-9-11-13-15-17-19-21-25-33-29(31)23-27-35-28-24-30(32)34-26-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3 |
| Natural | nan |
| E No. | E389 |
| GHS Siginal | - |
| ADI Value | 0-3 mg/kg bw |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 514.85 | 0 | 5 | 30 | 77.9 |
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 | Very Low Solubility | Weaker / Non binder | Undefined | 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 |