| Pubchem ID | 5364729 |
|---|---|
| CAS | 7493-71-2 |
| IUPAC name | prop-2-enyl (E)-2-methylbut-2-enoate |
| Synonyms | Tiglic acid, allyl ester|Allyl 2-methylcrotonate|2-Butenoic acid, 2-methyl-, 2-propenyl ester, (E)-|Allyl trans-2-methyl-2-butenoate |
| Categories | Flavor enhancer |
| SMILES | CC=C(C)C(=O)OCC=C |
| InCheykey | InChI=1S/C8H12O2/c1-4-6-10-8(9)7(3)5-2/h4-5H,1,6H2,2-3H3/b7-5+ |
| 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 |
|---|---|---|---|---|
| 140.182 | 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 | 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 | Non-Irritant | Non-Irritant | Degradable |