Methyl 4-tertbutylbenzoate
Methyl 4-tert-butylbenzoate
CAS: 26537-19-9
Molecular Formula: C12H16O2
Methyl 4-tertbutylbenzoate - Names and Identifiers
| Name | Methyl 4-tert-butylbenzoate |
| Synonyms | TIMTEC-BB SBB000305 RARECHEM AL BF 0269 Methyl 4-tertbutylbenzoate butylbenzoicacidmethylester Methyl p-tert-butylbenzoate Methyl 4-tert-butylbenzoate Methyl 4-Tert-Buthylbenzoate p-tert-Butylbenzoic acid methyl ester P-TERT-BUTYLBENZOIC ACID METHYL ESTER 4-hydroxyphenylglyoxylicacidsodiumsalt Benzoic acid, p-tert-butyl-, methyl ester Benzoic acid, 4-(1,1-dimethylethyl)-, methyl ester |
| CAS | 26537-19-9 |
| EINECS | 247-768-5 |
| InChI | InChI=1/C12H16O2/c1-12(2,3)10-7-5-9(6-8-10)11(13)14-4/h5-8H,1-4H3 |
| InChIKey | UPIJOAFHOIWPLT-UHFFFAOYSA-N |
Methyl 4-tertbutylbenzoate - Physico-chemical Properties
| Molecular Formula | C12H16O2 |
| Molar Mass | 192.25 |
| Density | 0.995g/mLat 25°C(lit.) |
| Boling Point | 122-124°C9mm Hg(lit.) |
| Flash Point | >230°F |
| Water Solubility | 35mg/L at 20℃ |
| Vapor Presure | 1.36hPa at 20℃ |
| Appearance | Liquid |
| Specific Gravity | 0.995 |
| Color | Clear colorless to yellow |
| Storage Condition | Sealed in dry,Room Temperature |
| Refractive Index | n20/D 1.51(lit.) |
Methyl 4-tertbutylbenzoate - Risk and Safety
| Safety Description | 24/25 - Avoid contact with skin and eyes. |
| WGK Germany | 3 |
| TSCA | Yes |
| HS Code | 29163990 |
Methyl 4-tertbutylbenzoate - Reference Information
| LogP | 4.3 at 25℃ |
| NIST chemical information | Information provided by: webbook.nist.gov (external link) |
| EPA chemical information | Information provided by: ofmpub.epa.gov (external link) |
| Overview | The appearance of p-tert-butyl benzoic acid is a white crystalline powder, slightly soluble in water, solubility in water 0.006g/100ml water at 20°C, miscible in most organic solvents such as ethanol and ether, and the solubility in organic toluene is 9.0%, which is an important organic synthesis intermediate, it is an important additive for the production of PVC heat stabilizer, PP nucleating agent, sunscreen agent and flux. As a modifier of alkyd resin, it can improve the luster and color of the resin, accelerate the drying time of the resin, and improve the resistance to chemicals. Its ammonium salt can improve the working performance of friction parts and prevent rust, so it is used as an additive for cutting oil and lubricating oil. Its sodium salt, barium salt, and zinc salt can be used as stabilizers and nucleating agents for polymers. |
| synthesis method | the synthesis methods of p-tert-butyl benzoic acid mainly include: liquid phase solvent oxidation method, acetic acid is used as solvent, lead acetate is used as oxidant, p-tert-butyl benzoic acid is synthesized at lower temperature. Liquid phase non-solvent oxidation method, without any solvent, using cobalt acetate and sodium bromide as catalysts, at 170e temperature with air oxidation to obtain products. In the presence of a catalyst, p-tert-butyl toluene is vaporized by high temperature gas phase oxidation to produce p-tert-butyl benzoic acid. Recently, our research found that cheap and easily available nitric acid is used as an oxidant to oxidize p-tert-butyl toluene. Without adding any catalyst, crude p-tert-butyl benzoic acid can be obtained, and then dissolved with sodium hydroxide to remove organic impurities and Insolubles, and then acidified to obtain pure p-tert-butyl benzoic acid, which has good selectivity and low energy consumption, avoids many shortcomings such as the conversion rate of air oxidation method, and has great practical value. Preparation of crude p-tert-butyl benzoic acid in a 500mL autoclave, adding 26mL(0.2mol,29.6g) p-tert-butyl toluene, 68% 26mL(0.4mol,37g) nitric acid, adding 2.5mL water, covering the kettle. The reaction stirring device is started, the temperature is raised to 180e, the reaction is cooled by cooling water for 8h ", the reaction kettle is opened, most of the solid is deposited on the bottom of the reaction kettle, and a small amount is attached to the cooling pipe of the reaction kettle. Collect solids, filter and dry to obtain 34.5g with 95.5% yield. Purification of p-tert-butyl benzoic acid: weigh 10g of sodium hydroxide, add 90mL of water, prepare a 10% sodium hydroxide solution, add the above solid into it, after being fully dissolved, filter, adjust the pH of the filtrate with hydrochloric acid to about 3, and a large amount of crystallization is precipitated at this time. Let stand and filter to obtain 33.4g with 98.2% yield. The product was analyzed by infrared spectroscopy and showed the characteristic peak of p-tert-butyl benzoic acid. The content was 98.4% by HPLC analysis. Melting point 164 ~ 166e (literature value 164 ~ 165e). |
| the influence of nitric acid concentration, reaction temperature and reaction time on the synthesized product. | The effect of nitric acid concentration on the product A series of nitric acid concentration experiments at two temperatures were selected. The reaction temperature of curve 1 is 160e, and the reaction temperature of curve 2 is 180e. The product content was derived by liquid chromatography (HPLC) normalization method. It can be seen that with the decrease of nitric acid concentration, the content of p-tert-butyl benzoic acid tends to increase, the mass concentration of nitric acid drops to about 10%, the content reaches the highest value at 180e, and the required product cannot be obtained when the mass concentration of nitric acid is higher than 50%. In addition, the effect of temperature on the product can be roughly seen in this experiment. The content of the series with high temperature is significantly higher than that of the series with low temperature. The effect of reaction temperature on the product When considering the effect of reaction temperature, we select the mass concentration of nitric acid as 10%. The effect of temperature on the product is that the reactant cannot obtain the required product at the reflux temperature. As the temperature increases, the product content obviously increases. The content reaches the highest value at 170e, and the temperature content continues to increase almost no longer changes. The effect of reaction time on the reaction A large number of experiments have found that the reaction time only affects the reaction conversion rate, but does not affect the product selectivity. In other words, it does not affect the content of the product, only the yield of the product. In the experiment, it can be clearly seen that when the reaction time is not enough, there is a layer of liquid organic matter floating on the reactor. After analysis, it is the raw material p-tert-butyl toluene. The extreme difference analysis of the data shows that the reaction temperature has the greatest influence on the yield. Considering various factors, we chose the reaction conditions as temperature 180e, reaction time 8h and nitric acid mass concentration 10%. According to these conditions, p-tert-butyl benzoic acid was synthesized with a content of 98.4% and a yield of 95.5%. |
| use | an important intermediate in organic synthesis. |
Last Update：2024-04-09 02:00:05
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