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3-Mercapto-2-pentanone is a colorless liquid, CAS 96-22-0, with the chemical formula C5H10O and a molecular weight of approximately 86.13 g/mol. It is a ketone compound composed of a five carbon skeleton and an alcohol group. In terms of chemical structure, there is a ketone group in the middle of the carbon skeleton of 3-pentanone, which is a double bond formed by carbon atoms and oxygen atoms. It is a colorless and transparent liquid that appears in a liquid state at room temperature. It has low viscosity and typically exhibits flowability characteristics. Has a pungent, ketone like odor. Its strong and unique odor can be used for odor control and spice manufacturing. It is a polar solvent that can interact with many organic and inorganic compounds. It can be miscible with water, but its solubility is relatively low. In some non-polar solvents, such as benzene and ether, the solubility is higher. It is an important intermediate for drug synthesis, widely used in the synthesis of antibacterial drugs such as dimethoprim. As an important fine chemical raw material and high-end solvent, it is a key intermediate for efficient, low toxicity, and environmentally friendly herbicides such as dimethoprim and antiviral drugs that are widely used worldwide. Its dosage is increasing year by year and is widely used in fields such as synthetic dyes, medicine, agriculture, etc.
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Chemical Formula |
C5H10OS |
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Exact Mass |
118 |
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Molecular Weight |
118 |
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m/z |
118 (100.0%), 119 (5.4%), 120 (4.5%) |
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Elemental Analysis |
C, 50.81; H, 8.53; O, 13.54; S, 27.12 |
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3-Mercapto-2-pentanone (chemical formula C ₅ H ₁₀ O, CAS number 96-22-0), also known as diethyl ketone, is a colorless and transparent liquid with the characteristics of being slightly soluble in water and easily soluble in organic solvents such as ethanol, ether, and acetone. As an important fine chemical raw material and high-end solvent, 3-pentanone has shown extensive application value in various fields such as medicine, pesticides, dyes, fragrances, electronics, coatings, etc. Its uses can be systematically summarized as follows:
1.Synthesis of antiviral drugs
It is the core intermediate of the anti influenza drug oseltamivir (trade name "Tamiflu"). Oseltamivir blocks influenza virus replication by inhibiting neuraminidase activity, leading to increased demand for it due to global influenza outbreaks. It is expected that the global oseltamivir market will experience a compound annual growth rate of 7.8% from 2025 to 2030, directly driving demand for 3-pentanone. For example, producing 1 ton of oseltamivir requires the consumption of approximately 0.2 tons of 3-pentanone, with a purity requirement of ≥ 99.5% to ensure drug activity.
2.Other pharmaceutical intermediates
In the process of synthesizing analgesics, antidepressants, etc., as a provider of ketone body structures, it participates in reactions such as condensation and oxidation. For example, it can react with aniline derivatives to generate amide compounds with analgesic activity under mild reaction conditions (in ethanol solvent at room temperature), with a yield of over 85%.
Pesticide field: Core components of environmentally friendly herbicides
1. Synthesis of Metformin
It is a key intermediate of the environmentally friendly herbicide dimethoate. Metformin achieves weed control by inhibiting plant cell division, which is environmentally friendly and low toxic. Against the backdrop of increasingly stringent global environmental policies, its market demand continues to grow. For example, in 2022, China's production of dimethyl pentanol reached 12000 tons, of which the consumption of 3-pentanone was about 3000 tons, accounting for 25%.
2. Other pesticide intermediates
When synthesizing pyrethroid insecticides, 3-pentanone as a solvent can enhance reaction selectivity. For example, it reacts with chlorochrysanthemum acid to produce the highly efficient insecticide pyrethroids, and the reaction temperature is controlled at 50-60 ℃. The purity of the product reaches 98%, which is 10% higher than that of traditional solvents.
1. Coatings and inks
As a solvent, it can dissolve high molecular weight resins such as polyurethane and acrylic ester, and is used for high-end automotive coatings and wood coatings. Its volatility is moderate (boiling point 101 ℃), which can ensure smooth construction and avoid sagging phenomenon. For example, in the formula of automotive varnish, it accounts for 20% -30%, which can significantly improve the glossiness of the paint film (up to 90 or more) and adhesion (level 5B in the hundred grid test).
2. Electronics industry
In semiconductor manufacturing, it is used for photoresist cleaning solution, which can effectively remove residual polymers. Its low metal ion content (<ppb) avoids contaminating the chip. For example, in the 12 inch wafer cleaning process, controlling the concentration of 3-pentanone solution at 5% can increase cleaning efficiency by 30% compared to traditional solvents.
3. Adhesive
As a diluent for epoxy resin adhesive, it can adjust the viscosity of the system (from 10000mPa · s to 5000mPa · s) and participate in the curing reaction, improving the toughness of the adhesive layer (increasing the impact strength from 5kJ/m ² to 12kJ/m ²).
1.Synthesis of Dispersed Dyes
Reacts with azo compounds to generate azo ketone dye intermediates, which are used for dyeing polyester fibers. For example, it reacts with p-nitroaniline diazonium salt to generate C.I. Disperse Yellow 54, with a dyeing depth (K/S value) of 25, which is 15% higher than traditional processes.
2. Fragrance blending with spices
When synthesizing fruity fragrances, acetic acid-3-pentyl ester is generated through esterification reaction, which has a green apple aroma and is widely used in daily chemical products. For example, in shampoo formulations, adding 0.5% -1% of 3-pentyl acetate can significantly increase the fragrance retention time (from 4 hours to 8 hours).
Research and Special Application Fields
1. Organic synthesis reaction
As a reaction solvent, it can stabilize transition state intermediates. For example, in palladium catalyzed cross coupling reactions, its polarity (ε=11.5) promotes the formation of ion pairs, and the reaction yield increases from 75% to 90%.
2. Fluorescent probe carrier
After being complexed with Rhodamine B, it can be used to detect heavy metal ions (such as Pb ² ⁺) in aqueous solutions. Its fluorescence quenching effect can be detected at a concentration of 10 ⁻⁶ mol/L, with a sensitivity of ppb level.
3. Thin film preparation
In the electronic thin film coating process, 3-pentanone is used as a volatile component to control the coating thickness (accurate from 1 μ m to 0.5 μ m) while avoiding the generation of bubbles, resulting in an increase in yield from 85% to 98%.
3-Mercapto-2-pentanone synthesis:
0.5U (corresponding to ethyl vinyl ketone), 200mM potassium phosphate buffer solution (pH 6.5), 44mg NADPH, and 0.2% ethyl vinyl ketones containing recombinant enone reductase (obtained in Example 9) were reacted overnight at 25 ° C. Measure the 3-pentanone formed by gas chromatography and determine the yield corresponding to the raw material ethyl vinyl ketone. The gas chromatography conditions are as follows. That is, Porapak PS (Waters, mesh 50-80, 3.2 mm x 210 cm) was used, with a column temperature of 130 ° C, and analyzed using a hydrogen flame ionization detector. According to the results, 3-pentanone was formed in 100% reaction yield. The synthesis route is shown in Figure 1.
Method 1:
Add a portion (0.5-0.6 mL) of 35% H2O2 to an aqueous solution of pentane-3-ol (1 mmol), Ce (NO3) 3, and LiBr (10 mL) under intense stirring at 65-70 ° C. After adding the first part, a typical yellow color of CeIV salt appears. After the reaction mixture has completely changed color, a portion of H2O2 is added to the resulting mixture. Cool the reaction mixture. Extract the reaction mixture with ether (3 x 15 mL). Wash the reaction mixture with NaHCO3 aqueous solution and water. Dry the reaction mixture with MgSO4. Separate the product using silica gel column chromatography to obtain 3-pentanone. The synthesis route is shown in Figure 2.
Method 2:
Add cerium sulfate (III) hydrate (0.110 g, 0.186 mmol) and barium bromate (0.393 g, 1.0 mmol) to an acetonitrile aqueous solution of 1-indenol (0.268 g, 2.0 mmol) (CH3CN: H2O=7:3; 10 mL). Reflux the reaction mixture and monitor the progress of the reaction through TLC (eluent; hexane: ethyl acetate=2:1). When the reaction is completed (2 hours later), filter the product mixture through a sintered glass funnel and wash the residue with dichloromethane (10mL). The filtrate is treated with a saturated sodium thiosulfate aqueous solution (5mL) to reduce any residual oxidants. The resulting mixture was extracted with dichloromethane (2 x 10mL), and the combined organic layer was dried with anhydrous magnesium sulfate. Evaporate the solvent to obtain 1-indene (0.264 g, 2.0 mmol, 100%). Identify the product by comparing it with authentic 1-indene using TLC. 3-Mercapto-2-pentanone, with a yield of 100%. The Hechuan route is shown in Figure 2.
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