1,2-dimethylcyclohexyl cation | 62948-97-4

• 分子结构分类: 有机化合物 - 碳氢化合物 - 饱和烃
• 英文名称: 1,2-dimethylcyclohexyl cation
• 英文别名: 1,2-Dimethyl-1-cyclohexyl；1,2-dimethyl-cyclohexylium；1,2-dimethyl-cyclohexan-1-yl cation；1,2-dimethylcyclohexane
• CAS: 62948-97-4
• 化学式: C₈H₁₅
• 分子量: 111.207
• InChiKey: PQFDUCAZXOASJT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  8
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.88
• 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：

  2-cyclopentyl-2-propyl cation 以 various solvent(s) 为溶剂， 反应 0.5h， 生成 1,2-dimethylcyclohexyl cation
  参考文献：
  名称：

  Biomimetic rearrangement of the 2-cyclopentyl-2-propyl cation

  摘要：

  In order to investigate the mechanism of the five-membered ring enlargement in carbocation intermediates in steroid biosynthesis, the rearrangement processes in a model carbocation, the 2-cyclopentyl- 2-propyl cation 5, were followed by means of H-1 and C-13 NMR spectroscopy. Carbocations 5A and 5B were prepared in SbF5-SO2,ClF-SO2F2 from the corresponding alcohol precursors. At about - 100 degreesC a ring enlargement process takes place to give the 1,2-dimethylcyclohexyl cation 7. Quantum chemical calculations of model carbocation structures 5A, 5B, 6 and 7 were carried out at the HF/6-3 IG(d) and B3LYP/6-31G(d) levels of theory. Copyright (C) 2000 John Wiley & Sons, Ltd.

  DOI：

  10.1002/1099-1395(200010)13:10<616::aid-poc280>3.0.co;2-2