| Pubchem ID | 8499 |
|---|---|
| CAS | 121-98-2 |
| IUPAC name | methyl 4-methoxybenzoate |
| Synonyms | Methyl p-anisate|Methyl p-methoxybenzoate|4-Methoxybenzoic acid methyl ester|Benzoic acid, 4-methoxy-, methyl ester|p-Anisic acid, methyl ester|Methyl 4-Anisate|p-Methoxybenzoic acid methyl ester|p-Anisic acid methyl ester |
| Categories | Flavor enhancer |
| SMILES | COC1=CC=C(C=C1)C(=O)OC |
| InCheykey | InChI=1S/C9H10O3/c1-11-8-5-3-7(4-6-8)9(10)12-2/h3-6H,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 |
|---|---|---|---|---|
| 166.176 | 0 | 3 | 3 | 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 | 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 | Non-Irritant | Irritant | Non-Irritant | Degradable |