Pivalic acid
Trimethylacetic acid
CAS: 75-98-9
Molecular Formula: C5H10O2
Pivalic acid - Names and Identifiers
| Name | Trimethylacetic acid |
| Synonyms | Pivalic acid PIVALIC ACID CRUDE trimethyl-aceticaci Trimethylacetic acid 2,2-dimethylpropanoate 2,2-Dimethylpropansαure A,A-DIMETHYLPROPIONIC ACID 2,2-Dimethylpropanoic acid PIVALIC ACID (TRIMETHYLACETIC ACID) TRIMETHYLACETIC ACID (PIVALIC ACID) 2,2-Dimethylpropionic acid, Trimethylacetic acid |
| CAS | 75-98-9 |
| EINECS | 200-922-5 |
| InChI | InChI=1/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)/p-1 |
| InChIKey | IUGYQRQAERSCNH-UHFFFAOYSA-N |
Pivalic acid - Physico-chemical Properties
| Molecular Formula | C5H10O2 |
| Molar Mass | 102.13 |
| Density | 0.889g/mLat 25°C(lit.) |
| Melting Point | 32-35°C(lit.) |
| Boling Point | 163-164°C(lit.) |
| Flash Point | 147°F |
| Water Solubility | 25 g/L (20 ºC) |
| Solubility | 25g/l |
| Vapor Presure | 9.75 mm Hg ( 60 °C) |
| Vapor Density | 3.6 (vs air) |
| Appearance | Powder, Crystals and/or Chunks |
| Specific Gravity | 1.121 |
| Color | Yellow to orange to tan |
| Merck | 14,7511 |
| BRN | 969480 |
| pKa | 5.03(at 25℃) |
| PH | 4.04(1 mM solution);3.52(10 mM solution);3.02(100 mM solution) |
| Storage Condition | Store below +30°C. |
| Explosive Limit | 1.6%(V) |
| Refractive Index | 1.393 |
| Physical and Chemical Properties | Character: colorless crystal. |
| Use | Used as pesticide, medicine, dye intermediates, also used in high-grade coatings, polymerization initiators, photosensitive materials, spices, lubricants, tevaloyl chloride, etc.; Polymer material synthesis, spices, adhesives and other fields have applications. |
Pivalic acid - Risk and Safety
| Hazard Symbols | C - Corrosive |
| Risk Codes | R21/22 - Harmful in contact with skin and if swallowed. R34 - Causes burns |
| Safety Description | S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S36/37/39 - Wear suitable protective clothing, gloves and eye/face protection. S45 - In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) |
| UN IDs | UN 3261 8/PG 2 |
| WGK Germany | 1 |
| RTECS | TO7700000 |
| TSCA | Yes |
| HS Code | 29159000 |
| Hazard Class | 8 |
| Packing Group | II |
| Toxicity | LD50 orally in Rabbit: 900 mg/kg LD50 dermal Rat 1900 mg/kg |
Pivalic acid - Nature
Open Data Verified Data
colorless crystals. Melting point 35.3 °c. Boiling point 163.7 °c. The relative density was 0.905. Refractive index 393. Soluble in water, soluble in ethanol, ether.
Last Update：2024-01-02 23:10:35
Pivalic acid - Preparation Method
Open Data Verified Data
- the reaction of isobutanol and formic acid with concentrated sulfuric acid yields tert-valeric acid.
- isobutene and carbon monoxide are catalyzed by pressure to synthesize tert-valeric acid, and then the product can be obtained by distillation.
- t-butyl alcohol was obtained by reacting with formic acid (98%) in the presence of concentrated sulfuric acid.
Last Update：2022-01-01 10:31:00
Pivalic acid - Use
Open Data Verified Data
It can be used as a raw material for the olefin polymerization initiator TBPP, and can also be used as a raw material for a stabilizer of polyvinyl chloride and a raw material for a perfume.
Last Update：2022-01-01 10:31:00
Pivalic acid - Safety
Open Data Verified Data
- This product is corrosive. Rat oral ld5o900 mg/kg, rabbit skin smear LD50 1900mg/kg.
- the use of plastic bags lined with external barrel packaging. Pay attention to moisture, sun protection, in a cool, dry, ventilated place storage. According to the general provisions of the storage and transportation of chemicals.
Last Update：2022-01-01 10:31:01
Pivalic acid - Reference Information
| freezing point | 32.0 to 36.0 ℃ |
| NIST chemical information | information provided by: webbook.nist.gov (external link) |
| EPA chemical substance information | information provided by: ofmpeb.epa.gov (external link) |
| Introduction | tert-valeric acid is a very important chemical raw materials and chemical reagents, it is also an important raw material and intermediate of organic synthesis, white needle-like crystals at room temperature, melting point 35.5 ℃, boiling point 163.8 ℃, density (50 ℃)0.905g/cm3, soluble in alcohol, ether, it is not easy to hydrolyze. It can be used as polyvinyl chloride and paint stabilizer, free radical accelerator. |
| Use | used as pesticide, medicine, dye intermediates, also used in high-grade coatings, polymerization initiators, photosensitive materials, spices, lubricating oil, etc. trimethyl acetic acid also known as pivalic acid, tert-valeric acid or pentanoic acid. Trimethylacetic acid is an intermediate for the production of The carbamate insecticide zoxaphid, and is also an intermediate for the production of the herbicide Xenopus. The initiator tert-butyl peroxide prepared from trimethyl acetic acid is a highly efficient initiator for the polymerization of vinyl chloride, vinyl acetate, styrene, acrylate and the like, which is more stable than other Peroxide initiators, can be used in aqueous solutions of various pH values and at low temperatures. Derivatives of trimethylacetic acid are widely used to introduce tert-butyl functional groups into molecules, and can be used as components and primary raw materials of perfumes, liquid adhesives, lubricants, moisturizers. Trimethylacetic acid can also be used as a raw material for the treatment of arthritis, tuberculosis and psoriasis. It is the key raw material for the production of ampicillin and cefazolin antibiotics-the raw material of trimethylacetyl chloride. trimethylacetic acid, I .e., pivaleric acid, is an intermediate of the herbicide isoborbide dinitrate, and is also a raw material for the medicine of flumisole, furalexin and dual-specific adrenal gland, and can also produce ampicillin and the like. raw materials for the production of olefin polymerization initiator TBPP, also used for the production of PVC stabilizer and perfume raw materials. trimethyl acetic acid can be used as polyvinyl chloride and paint stabilizer, free radical accelerator. |
| production method | 1. Reaction of isobutanol and formic acid with concentrated sulfuric acid to obtain tert-valeric acid. 2. Sulfuric acid was added to the autoclave, the air in the autoclave was replaced with carbon monoxide, and then carbon monoxide was charged to a pressure of about 5MPa. A mixture of isobutylene and chloroform was added using a metering pump. The mixture was stirred at room temperature for half an hour at about 5MPa, and after depressurization, the mixture was poured into ice water and stirred at 5-15 °c for 15min. The chloroform layer was fractionated, dried over anhydrous sodium sulfate, and distilled to collect a 65-70 ° C. (2.67kPa) fraction to obtain trimethylacetic acid with a purity of 97%. The yield was 74%. 3. Tert-butyl alcohol and formic acid (98%) in the presence of concentrated sulfuric acid reaction obtained. The product is obtained by reacting isobutanol and formic acid with heating in the presence of sulfuric acid. The reaction equation:(CH3)2CHCH2OH + HCOOH[H2SO4]→(CH3)3CCOOH can also be reacted with tert-butyl chloride and sodium cyanide to form trimethylacetonitrile, and then further hydrolyzed in acidic medium to form a product. Reaction equation:(CH3)3CCl + NaCN →(CH3)3CCN [hydrolysis] →(CH3)3CCOOH sulfuric acid is added into the autoclave, the air in the autoclave is replaced with carbon monoxide, then carbon monoxide is charged to make the pressure reach about 5MPa, and the mixed solution of isobutylene and chloroform is added with a metering pump, stir at 5MPa, room temperature for 0.5h, after pressure relief, put the material in ice water, stir at 5~15 ℃ for 15min, separate the chloroform layer, dry with anhydrous sodium sulfate, distillation, the 65-70 ° C. (2.67 kPa) fraction was collected to obtain trimethylacetic acid with a purity of 97% in a yield of 74%. Trimethylacetic acid can also be prepared from isobutanol. In a 0.4 mL three-mouth flask, 27.5mL(2mol) of concentrated sulfuric acid was added, the temperature was raised to 50 ° C., and a mixture of 17mL(0.3mol) of formic acid and mL (mol) of isobutanol was added dropwise rapidly with stirring. The reaction temperature was controlled at 50~60 °c, the dropwise addition time was about 20~30min, and the stirring was continued for 1~1.5h at this temperature. After completion of the reaction, cool the reaction solution, slowly pour it into 150g of ice water, separate the layers at rest, separate the oil layer, extract the water layer twice with 20mL of benzene, and merge the extract with the oil layer, after washing twice with a saturated sodium chloride solution, drying over anhydrous sodium sulfate and distilling, 162g of a fraction at 164 to 23.5 ° C. Was collected in a yield of 76.8%. |
| toxic substance data | information provided by: pubchem.ncbi.nlm.nih.gov (external link) |
Last Update：2024-04-10 22:29:15
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