| Pubchem ID | 61845 |
|---|---|
| CAS | 16630-52-7 |
| IUPAC name | 3-methylsulfanylbutanal |
| Synonyms | 3-(Methylthio)butyraldehyde|Butanal, 3-(methylthio)-|3-methylsulfanylbutanal|3-(Methylsulfanyl)butanal|3-Methylthiobutanal|3-Methylthiobutyraldehyde|beta-(Methylthio)butyraldehyde|FEMA No. 3374 |
| Categories | Flavor enhancer |
| SMILES | CC(CC=O)SC |
| InCheykey | InChI=1S/C5H10OS/c1-5(7-2)3-4-6/h4-5H,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 |
|---|---|---|---|---|
| 118.194 | 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 | 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 |
|---|---|---|---|---|---|---|
| Carcinogen | Non-Toxic | Non-Mutagen | Irritant | Non-Irritant | Irritant | Degradable |