| Pubchem ID | 8106 |
|---|---|
| CAS | 111-31-9 |
| IUPAC name | hexane-1-thiol |
| Synonyms | Hexane-1-thiol|Hexyl mercaptan|n-Hexyl mercaptan|Hexanethiol|1-Mercaptohexane|1-Hexylthiol|Hexylthiol|n-Hexanethiol|n-Hexylthiol|n-Hexylmercaptan |
| Categories | Flavor enhancer |
| SMILES | CCCCCCS |
| InCheykey | InChI=1S/C6H14S/c1-2-3-4-5-6-7/h7H,2-6H2,1H3 |
| 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 |
|---|---|---|---|---|
| 118.238 | 1 | 1 | 4 | 1.0 |
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 | Very High | Non - Inhibitor | 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 | Irritant | Degradable |