| Pubchem ID | 3084571 |
|---|---|
| CAS | 33049-93-3 |
| IUPAC name | S-(3-methylbut-2-enyl) ethanethioate |
| Synonyms | Prenyl thioacetate|S-prenyl thioacetate |
| Categories | Flavor enhancer |
| SMILES | CC(=CCSC(=O)C)C |
| InCheykey | InChI=1S/C7H12OS/c1-6(2)4-5-9-7(3)8/h4H,5H2,1-3H3 |
| 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 |
|---|---|---|---|---|
| 144.232 | 0 | 2 | 3 | 42.4 |
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 | Weaker / Non 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 |