| Pubchem ID | 5354264 |
|---|---|
| CAS | 645-62-5 |
| IUPAC name | (E)-2-ethylhex-2-enal |
| Synonyms | 2-Ethyl-2-hexen-1-al|(E)-2-ethylhex-2-enal|2-Ethylhex-2-enal|2-Ethylhexenal|2-Hexenal, 2-ethyl-|Acrolein, 2-ethyl-3-propyl- |
| Categories | Flavor enhancer |
| SMILES | CCCC=C(CC)C=O |
| InCheykey | InChI=1S/C8H14O/c1-3-5-6-8(4-2)7-9/h6-7H,3-5H2,1-2H3/b8-6+ |
| 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 |
|---|---|---|---|---|
| 126.199 | 0 | 1 | 4 | 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 | Slightly Soluble | Binder | High | 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 | Irritant | Irritant | Degradable |