| Pubchem ID | 68960 |
|---|---|
| CAS | 591-82-2 |
| IUPAC name | 1-isothiocyanato-2-methylpropane |
| Synonyms | 1-Isothiocyanato-2-methylpropane|Isobutylisothiocyanate|i-Butyl isothiocyanate|2-Methylpropyl isothiocyanate|1-isothiocyanato-2-methyl-propane|Isothiocyanic acid, isobutyl ester |
| Categories | Flavor enhancer |
| SMILES | CC(C)CN=C=S |
| InCheykey | InChI=1S/C5H9NS/c1-5(2)3-6-4-7/h5H,3H2,1-2H3 |
| 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 |
|---|---|---|---|---|
| 115.194 | 0 | 2 | 2 | 44.4 |
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 | Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Carcinogen | Toxic | Non-Mutagen | Irritant | Irritant | Irritant | Non-Degradable |