| Pubchem ID | 77756 |
|---|---|
| CAS | 4112-92-9 |
| IUPAC name | (2-methoxyphenyl) butanoate |
| Synonyms | 2-Methoxyphenyl butyrate|Butanoic acid, 2-methoxyphenyl ester |
| Categories | Flavor enhancer |
| SMILES | CCCC(=O)OC1=CC=CC=C1OC |
| InCheykey | InChI=1S/C11H14O3/c1-3-6-11(12)14-10-8-5-4-7-9(10)13-2/h4-5,7-8H,3,6H2,1-2H3 |
| Natural | nan |
| E No. | - |
| GHS Siginal | - |
| ADI Value | - |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 194.23 | 0 | 3 | 5 | 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 | Slightly Soluble | 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 |