58905-32-1

Basic information

• Product Name: 3,3-Dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one
• Synonyms: 3,3-dimethyl-1-(1h-1,2,4-triazol-1-yl)butan-2-one;3,3-DIMETHYL-1-(1H-1,2,4-TRIAZOLE-1-YL)-2-BUTANONE;1,2,4-TRIAZLOE -3,3-DIMETHYL-BUTANONE;3,3-Dimethyl-1-(1H-1,2,4-triazol-1-yl)-2-butanone;1,2,4-Triazol-1-ylpinacolin;Einecs 261-489-6;3,3-dimethyl-1-(1,2,4-triazole)-2-butanone;3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one(WXC09032)
• CAS NO: 58905-32-1
• Molecular Formula: C₈H₁₃N₃O
• Molecular Weight: 167.21
• EINECS: 261-489-6
• Mol File: 58905-32-1.mol
• Article Data: 24

Chemical Properties

• Melting Point: 62-64 °C
• Boiling Point: 283.3 °C at 760 mmHg
• Flash Point: 125.1 °C
• Appearance: /
• Density: 1.09g/cm³
• Vapor Pressure: 0.00319mmHg at 25°C
• Refractive Index: 1.536
• Storage Temp.: Room Temperature
• Solubility: Chloroform; Ethyl Acetate; Methanol
• PKA: 2.37±0.10(Predicted)
• CAS DataBase Reference: 3,3-Dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one(CAS DataBase Reference)
• NIST Chemistry Reference: 3,3-Dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one(58905-32-1)
• EPA Substance Registry System: 3,3-Dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one(58905-32-1)

Safety Data

• Hazardous Substances Data: 58905-32-1(Hazardous Substances Data)

Usage

Uses

3,3-Dimethyl-1-(1H-1,2,4-triazol-1-yl)-2-butanone is an intermediate in synthesizing Paclobutrazol-(phenyl-d4). It is a labeled version of Paclobutrazol (P133000), which is a triazole fungicide used as an plant growth retardant in inhibiting gibberellin biosynthesis.

InChI:InChI=1/C8H13N3O/c1-8(2,3)7(12)4-11-6-9-5-10-11/h5-6H,4H2,1-3H3

Upstream product

• 118227-31-9 4-Amino-1-(3,3-dimethyl-2-oxo-butyl)-4H-[1,2,4]triazol-1-ium; bromide 
• 41253-21-8 sodium triazole 
• 5469-26-1 1-Bromopinacolon 
• 43121-43-3 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one 
• 75-97-8 3,3-dimethyl-butan-2-one 
• 288-88-0 1,2,4-Triazole 
• 13547-70-1 1-chloro-3,3-dimethyl-butan-2-one 

Downstream Products

• 103026-58-0 4-(4-Chloro-benzyl)-1-(3,3-dimethyl-2-oxo-butyl)-4H-[1,2,4]triazol-1-ium; bromide 
• 104940-88-7 4,4-dimethyl-2-(1,2,4-triazol-1-yl)-1-penten-3-one 
• 69752-83-6 1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)-1-penten-3-one 
• 63190-87-4 1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pentan-3-one 
• 79174-30-4 C₁₅H₁₇N₃O 
• 79174-29-1 C₁₆H₁₉N₃O₂ 
• 83657-24-3 diniconazole 

Relevant articles and documents

Cocrystallization-Induced Spontaneous Deracemization: A General Thermodynamic Approach to Deracemization

Processes leading to enantiomerically pure compounds are of utmost importance, in particular for the pharmaceutical industry. Starting from a racemic mixture, crystallization-induced diastereomeric transformation allows in theory for 100 percent transformation of the desired enantiomer. However, this method has the inherent limiting requirement for the organic compound to form a salt. Herein, this limitation is lifted by introducing cocrystallization in the context of thermodynamic deracemization, with the process applied to a model chiral fungicide. We report a new general single thermodynamic deracemization process based on cocrystallization for the deracemization of (R,S)-4,4-dimethyl-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-1-yl)pentan-3-one. This study demonstrates the feasibility of this novel approach and paves the way to further development of such processes.

A 3, 3 - dimethyl - 1 - (1 H - 1, 2, 4 - triazole - 1 - yl) d - 2 - ketone (by machine translation)

The invention discloses a 3, 3 - dimethyl - 1 - (1 H - 1, 2, 4 - triazole - 1 - yl) butan - 2 - one of the preparation method, in order to 4 - amino - 1, 2, 4 - triazole as raw material, in a polar solvent or a polar solvent and in the alkaline environment with a halogen frequency alkone reaction generating onium salt, then the diazotization reaction and hydrolysis to obtain compound 3, 3 - dimethyl - 1 - (1 H - 1, 2, 4 - triazole - 1 - yl) butan - 2 - one. The invention provides a brand new synthetic paclobutrazol intermediate 3, 3 - dimethyl - 1 - (1 H - 1, 2, 4 - triazole - 1 - yl) butan - 2 - one of the method, the method is simple in operation, and high safety factor, it is imperative for the effectively reduces the impurity content of by-products in the product, improve the intermediate 3, 3 - dimethyl - 1 - (1 H - 1, 2, 4 - triazole - 1 - yl) butan - 2 - one quality, to improve the quality of the final product of paclobutrazol, is suitable for marketing production. (by machine translation)

Synthetic process of diniconazole

The invention discloses a synthetic process of diniconazole. The synthetic process of diniconazole includes steps of compounding pyrazolone hydrochloride by taking nitrogen triazole as raw materials; hydrolyzing pyrazolone hydrochloride and preparing pyrazolone; condensing pyrazolone to prepare ketene; water-washing and acidifying ketene to prepare ketene sulfate; hydrolyzing and reducing the ketene sulfate to obtain diniconazole. The synthetic process of diniconazole has the advantages of simple synthetic process, wide raw material source, low price, and high yield of the product diniconazole.