| Pubchem ID | 5354763 |
|---|---|
| CAS | 20474-93-5 |
| IUPAC name | prop-2-enyl (E)-but-2-enoate |
| Synonyms | -Allyl but-2-enoate|Crotonic acid, allyl ester|Allyl 2-butenoate|2-Butenoic acid, 2-propenyl ester|Allyl trans-2-butenoate |
| Categories | Flavor enhancer |
| SMILES | CC=CC(=O)OCC=C |
| InCheykey | InChI=1S/C7H10O2/c1-3-5-7(8)9-6-4-2/h3-5H,2,6H2,1H3/b5-3+ |
| 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 |
|---|---|---|---|---|
| 126.155 | 0 | 2 | 4 | 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 |
|---|---|---|---|---|---|---|
| Carcinogen | Toxic | Non-Mutagen | Irritant | Non-Irritant | Non-Irritant | Degradable |