| Pubchem ID | 14489 |
|---|---|
| CAS | 1191-16-8 |
| IUPAC name | 3-methylbut-2-enyl acetate |
| Synonyms | 3-Methyl-2-butenyl acetate|3,3-Dimethylallyl acetate|3-Methylbut-2-en-1-yl acetate|Isopent-2-enyl acetate|Dimethylallyl acetate|3-methylbut-2-enyl acetate |
| Categories | Flavor enhancer |
| SMILES | CC(=CCOC(=O)C)C |
| InCheykey | InChI=1S/C7H12O2/c1-6(2)4-5-9-7(3)8/h4H,5H2,1-3H3 |
| 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 | 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 | Non-Toxic | Non-Mutagen | Irritant | Non-Irritant | Irritant | Degradable |