| Pubchem ID | 261 |
|---|---|
| CAS | 123-72-8 |
| IUPAC name | butanal |
| Synonyms | Bbutanal|n-butyraldehyde|Butyral|1-butanal|Butyric aldehyde|Butylaldehyde|Butanaldehyde|Butaldehyde|n-Butanal|Butalyde|Butal|Butyraldehyd|Butyl aldehyde|Aldeide butirrica|Aldehyde butyrique|Butyrylaldehyde|n-Butyl aldehyde|butan-1-al |
| Categories | Flavor enhancer |
| SMILES | CCCC=O |
| InCheykey | InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3 |
| Natural | YES |
| E No. | - |
| GHS Siginal | Danger |
| ADI Value | - |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 72.107 | 0 | 1 | 2 | 17.1 |
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 | Toxic | Non-Mutagen | Irritant | Irritant | Irritant | Degradable |