| Pubchem ID | 3085213 |
|---|---|
| CAS | 61114-24-7 |
| IUPAC name | (2-methoxy-4-prop-2-enylphenyl) 3-methylbutanoate |
| Synonyms | 4-Allyl-2-methoxyphenyl isovalerate|2-methoxy-4-(prop-2-en-1-yl)phenyl 3-methylbutanoate |
| Categories | Flavor enhancer |
| SMILES | CC(C)CC(=O)OC1=C(C=C(C=C1)CC=C)OC |
| InCheykey | InChI=1S/C15H20O3/c1-5-6-12-7-8-13(14(10-12)17-4)18-15(16)9-11(2)3/h5,7-8,10-11H,1,6,9H2,2-4H3 |
| 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 |
|---|---|---|---|---|
| 248.322 | 0 | 3 | 7 | 35.5 |
ADME Predicted Parameters
| Human Intestinal Absorption | Aqueous Solubility Level | Plasma Protein Binding Level | Blood Brain Barrier Penetration | CYP2DE Binding Level | Hepatotoxicity Level |
|---|---|---|---|---|---|
| Good Absorption | Low Solubility | Binder | High | Non - Inhibitor | Non Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Non-Carcinogen | Toxic | Non-Mutagen | Irritant | Irritant | Irritant | Degradable |