| Pubchem ID | 110373 |
|---|---|
| CAS | 68480-28-4 |
| IUPAC name | 3-methylbut-2-enyl formate |
| Synonyms | 3-methylbut-2-enyl formate|2-Buten-1-ol, 3-methyl-, formate |
| Categories | Flavor enhancer |
| SMILES | CC(=CCOC=O)C |
| InCheykey | InChI=1S/C6H10O2/c1-6(2)3-4-8-5-7/h3,5H,4H2,1-2H3 |
| 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 |
|---|---|---|---|---|
| 114.144 | 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 | 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 | Irritant | Degradable |