| Pubchem ID | 5364778 |
|---|---|
| CAS | 1552-67-6 |
| IUPAC name | ethyl (E)-hex-2-enoate |
| Synonyms | Ethyl hex-2-enoate|Ethyl trans-2-hexenoate|2-Hexenoic acid, ethyl ester|2-Hexenoic acid, ethyl ester, (2E)-|Ethyl 2E-hexenoate |
| Categories | Flavor enhancer |
| SMILES | CCCC=CC(=O)OCC |
| InCheykey | InChI=1S/C8H14O2/c1-3-5-6-7-8(9)10-4-2/h6-7H,3-5H2,1-2H3/b7-6+ |
| Natural | YES |
| E No. | - |
| GHS Siginal | Warning |
| ADI Value | - |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 142.198 | 0 | 2 | 5 | 26.3 |
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 | 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 | Non-Irritant | Degradable |