| Pubchem ID | 21265 |
|---|---|
| CAS | 5205-11-8 |
| IUPAC name | 3-methylbut-2-enyl benzoate |
| Synonyms | 3-Methyl-2-butenyl benzoate|3-Methylbut-2-enyl benzoate|Benzoic Acid 3-Methyl-2-butenyl Ester|3-methylbut-2-en-1-yl benzoate|Benzoic acid, 3-methyl-2-butenyl ester |
| Categories | Flavor enhancer |
| SMILES | CC(=CCOC(=O)C1=CC=CC=C1)C |
| InCheykey | InChI=1S/C12H14O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3 |
| 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 |
|---|---|---|---|---|
| 190.242 | 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 | 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 | Non-Irritant | Degradable |