| Pubchem ID | 5281163 |
|---|---|
| CAS | 5837-78-5 |
| IUPAC name | ethyl (E)-2-methylbut-2-enoate |
| Synonyms | Ethyl 2-methylcrotonate|Tiglic acid, ethyl ester|Ethyl alpha-methylcrotonate|Ethyl trans-2-methyl-2-butenoate|Ethyl (E)-2-methylcrotonate|(E)-2-Methyl-2-butenoic acid ethyl ester|Ethyl trans-2-methylcrotonate|Tiglic acid ethyl ester|Ethyl 2-methylbut-2-enoate|Ethyl 2-methyl-2-buteno |
| Categories | Flavor enhancer |
| SMILES | CCOC(=O)C(=CC)C |
| InCheykey | InChI=1S/C7H12O2/c1-4-6(3)7(8)9-5-2/h4H,5H2,1-3H3/b6-4+ |
| 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 | 3 | 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 | 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 |