| Pubchem ID | 18635 |
|---|---|
| CAS | 3268-49-3 |
| IUPAC name | 3-methylsulfanylpropanal |
| Synonyms | 3-(Methylthio)propionaldehyde|Propanal, 3-(methylthio)-|4-Thiapentanal|3-(Methylsulfanyl)propanal|3-(Methylmercapto)propionaldehyde|3-methylthiopropanal|3-methylsulfanylpropanal|Propionaldehyde, 3-(methylthio)-|Methylmercaptopropionic aldehyde|3-Methylmercaptopropyl aldehyde|beta-(Methylthio)propionaldehyde|methylmercaptopropionaldehyde|Methional (natural)|3-Methylthiopropional|beta-(Methylmercapto)propionaldehyde|3-methylthiopropionaldehyde |
| Categories | Flavor enhancer |
| SMILES | CSCCC=O |
| InCheykey | InChI=1S/C4H8OS/c1-6-4-2-3-5/h3H,2,4H2,1H3 |
| 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 |
|---|---|---|---|---|
| 104.167 | 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 |
|---|---|---|---|---|---|
| Moderate Absorption | Optimal Solubility | Weaker / Non binder | Medium | 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 | Irritant | Degradable |