| Pubchem ID | 74786 |
|---|---|
| CAS | 1968-40-7 |
| IUPAC name | ethyl pent-4-enoate |
| Synonyms | Ethyl pent-4-enoate|4-Pentenoic acid ethyl ester|4-Pentenoic acid, ethyl ester|Ethyl pent-4-en-1-oate|4-Ethoxycarbonylbut-1-ene |
| Categories | Flavor enhancer |
| SMILES | CCOC(=O)CCC=C |
| InCheykey | InChI=1S/C7H12O2/c1-3-5-6-7(8)9-4-2/h3H,1,4-6H2,2H3 |
| 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 |
|---|---|---|---|---|
| 128.171 | 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 | 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 | Toxic | Non-Mutagen | Irritant | Non-Irritant | Non-Irritant | Degradable |