1,1,1,2,2-pentadeutero-3-methylheptane

• 分子结构分类: 有机化合物 - 碳氢化合物 - 饱和烃
• 英文名称: 1,1,1,2,2-pentadeutero-3-methylheptane
• 英文别名: 2-C2D5-Hexane；1,1,1,2,2-pentadeuterio-3-methylheptane
• 化学式: C₈H₁₈
• 分子量: 119.191
• InChiKey: LAIUFBWHERIJIH-ZTIZGVCASA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  8
• 可旋转键数：
  4
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为产物：
  描述：

  1-己烯 、 3-(4-tert-butylphenyl)-N-(4-fluorophenyl)prop-2-enamide 在 五氯化钽 、 盐酸 作用下， 以 四氢呋喃 、 水 为溶剂， 反应 4.0h， 生成 1,1,1,2,2-pentadeutero-3-methylheptane 、 1,1,2,2-tetradeutero-3-deuteromethylheptane
  参考文献：
  名称：

  On the Two-Route Mechanism of the Reaction of 1-Alkenes with EtMgX Catalyzed by TaCl5

  摘要：

  The reaction of 1-alkenes with C2D5MgBr in the presence of TaCl5 has been studied. Basing on the distribution of the deuterium label in the alkyl chain of the regioisomeric organomagnesium compounds, a tentative mechanism of their formation as key intermediates of 3-substituted tantalocyclopentanes has been proposed. The energy profiles of the reactions of carbomagnesation and -reductive magnesaethylation of 1-alkenes have been obtained using the DFT method.

  DOI：

  10.1134/s1070363219040029

文献信息

• On the Two-Route Mechanism of the Reaction of 1-Alkenes with EtMgX Catalyzed by TaCl5
  作者：R. M. Sultanov、F. Sh. Khafizov、I. V. Ozden、N. V. Shutov、D. Sh. Sabirov、U. M. Dzhemilev

  DOI：10.1134/s1070363219040029

  日期：2019.4

  The reaction of 1-alkenes with C2D5MgBr in the presence of TaCl5 has been studied. Basing on the distribution of the deuterium label in the alkyl chain of the regioisomeric organomagnesium compounds, a tentative mechanism of their formation as key intermediates of 3-substituted tantalocyclopentanes has been proposed. The energy profiles of the reactions of carbomagnesation and -reductive magnesaethylation of 1-alkenes have been obtained using the DFT method.