allyl 1,3,4-trimethylcyclohex-3-ene-1-carboxylate | 1361050-29-4

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: allyl 1,3,4-trimethylcyclohex-3-ene-1-carboxylate
• 英文别名: 1,3,4-trimethylcyclohex-3-en-1-carboxylic acid allyl ester；Allyl 1,3,4-trimethylcyclohexa-3-ene-1-carboxylate；prop-2-enyl 1,3,4-trimethylcyclohex-3-ene-1-carboxylate
• CAS: 1361050-29-4
• 化学式: C₁₃H₂₀O₂
• 分子量: 208.301
• InChiKey: KIEPHJBLKXDKLX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  15
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  甲基丙烯酸烯丙酯 、 2,3-二甲基-1,3-丁二烯 反应 5.0h， 以68%的产率得到allyl 1,3,4-trimethylcyclohex-3-ene-1-carboxylate
  参考文献：
  名称：

  Synthesis of 1,3,4-trimethylcyclohex-3-en-1-carboxylic acid allyl ester

  摘要：

  The process of diene cyclization of 2,3-dimethylbutadiene with allyl methacrylicate was investigated. Effects of temperature, reaction duration, and ratio of reagents on the yield of 1,3,4-trimethylcyclohex-3-en-1-carboxylic acid allyl ester was studied. Optimal conditions of passing the process were found.

  DOI：

  10.1134/s107042721201034x

文献信息

• Effect of the reactants molar ratio on the kinetics of cycloaddition of 2,3-dimethylbuta-1,3-diene to allyl methacrylate
  作者：I. S. Polevaya、G. G. Makitra、G. A. Marshalok、Ya. P. Kovalskyi

  DOI：10.1134/s1070363212120109

  日期：2012.12

  The cycloaddition reaction between 2,3-dimethylbuta-1,3-diene and allyl methacrylate proceeds by the second order kinetics. The rate constants increase with the increase in the excess of one of the reactants. The change in the effective rate constants is described by the Michaelis-Menten equation indicating that the reaction proceeds through the initial equilibrium stage of formation of an intermediate complex which then transforms into the product. The effective rate constants, the equilibrium constants of formation of the intermediate complex, and the rate constant of its transformation into the reaction product were determined, as well as the thermodynamic parameters of the formation of the intermediate complex and the activation parameters of the transformation of the intermediate complex into the product. The limiting stage of the reaction is established and its mechanism is suggested.