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| | 3,5-Dimethyl-4-methoxybenzoic acid Basic information |
| Product Name: | 3,5-Dimethyl-4-methoxybenzoic acid | | Synonyms: | 3,5-DIMETHYL-P-ANISIC ACID 98%;3,5-Dimethyl-4-methoxybenzoic acid, GC 98%;3,5-DIMETHYL-4-ANISIC ACID;3,5-DIMETHYL-4-ANISIC ICD;3,5-Dimethyl-p-anisic acid,98%;4-methoxy-3,5-dimethylbenzoate;TB023;,5-diMethyl-4-Methoxybenzoic acid | | CAS: | 21553-46-8 | | MF: | C10H12O3 | | MW: | 180.2 | | EINECS: | 244-441-9 | | Product Categories: | Benzoic acid Series;Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts | | Mol File: | 21553-46-8.mol |  |
| | 3,5-Dimethyl-4-methoxybenzoic acid Chemical Properties |
| Melting point | 191-195 °C (lit.) | | Boiling point | 253.02°C (rough estimate) | | density | 1.1185 (rough estimate) | | refractive index | 1.5392 (estimate) | | storage temp. | Sealed in dry,Room Temperature | | solubility | soluble in Methanol | | pka | 4.61±0.10(Predicted) | | form | Crystalline Solid | | color | White to brown | | InChI | 1S/C10H12O3/c1-6-4-8(10(11)12)5-7(2)9(6)13-3/h4-5H,1-3H3,(H,11,12) | | InChIKey | WXVQURJGDUNJCS-UHFFFAOYSA-N | | SMILES | COc1c(C)cc(cc1C)C(O)=O | | CAS DataBase Reference | 21553-46-8(CAS DataBase Reference) |
| Hazard Codes | Xn | | Risk Statements | 22-36 | | Safety Statements | 26-36 | | RIDADR | UN 2811 6.1/PG 3 | | WGK Germany | 3 | | HazardClass | 6.1 | | HS Code | 29189900 | | Storage Class | 6.1D - Non-combustible acute toxic Cat.3
toxic hazardous materials or hazardous materials causing chronic effects | | Hazard Classifications | Acute Tox. 3 Oral
Eye Irrit. 2 |
| | 3,5-Dimethyl-4-methoxybenzoic acid Usage And Synthesis |
| Chemical Properties | white to brown crystalline solid | | Synthesis | General procedure for the synthesis of 3,5-dimethyl-4-methoxybenzoic acid from 4-methoxy-3,5-dimethylbenzenecarbonitrile: 4-methoxy-3,5-dimethylbenzenecarbonitrile (1664 mg) was suspended in ethanol (32 mL), to which 8M NaOH solution (163 mL) was added. The mixture was placed in a pressure reactor and the reaction was stirred at 120 °C overnight. Upon completion of the reaction, ethanol was removed by rotary evaporation. Water was added to the residue and the aqueous solution was washed with ether to remove non-polar impurities. Subsequently, the aqueous layer was acidified with concentrated hydrochloric acid to pH < 2, at which point the target product precipitated as a solid. The acidified aqueous layer was extracted with ethyl acetate and the organic phases were combined and washed sequentially with water and saturated brine. The organic layer was dried over anhydrous magnesium sulfate, filtered and concentrated to afford 3,5-dimethyl-4-methoxybenzoic acid as a white solid in 99% yield.LRMS (m/z): 181 ([M+H]+).HPLC retention time: 5.52 min (Method B). | | References | [1] Patent: WO2011/144338, 2011, A1. Location in patent: Page/Page column 92
[2] Patent: EP2390252, 2011, A1. Location in patent: Paragraph 0449; 0450 |
| | 3,5-Dimethyl-4-methoxybenzoic acid Preparation Products And Raw materials |
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