1-bromo-1,1-dideuterio-4-methyl-pentane | 54498-76-9

• 分子结构分类: 有机化合物 - 有机卤素化合物 - 有机溴化物
• 英文名称: 1-bromo-1,1-dideuterio-4-methyl-pentane
• 英文别名: 1-Brom-4-methyl-1.1-dideutero-pentan；1-Brom-4-methylpentan-1,1-d(2)；1.1-d2-1-Brom-4-methylpentan
• CAS: 54498-76-9
• 化学式: C₆H₁₃Br
• 分子量: 167.057
• InChiKey: XZKFBZOAIGFZSU-BFWBPSQCSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.82
• 重原子数：
  7.0
• 可旋转键数：
  3.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为反应物：
  描述：

  1-bromo-1,1-dideuterio-4-methyl-pentane 在 氘代三正丁基锡 作用下， 生成 2-methylpentane-5,5,5-d₃
  参考文献：
  名称：

  The dichotomy of methyl loss from 2-methylalkane molecular ions

  摘要：

  AbstractThe kinetic energy release for methyl loss from the molecular ion of 2‐methylpentane increases c. twofold over the time‐range 1–15 μs. This result from a mixture of secondary and tertiary pentyl cations. The appearance energy showed that at threshold (and long times) only tertiary ions are formed. The molecular ion of 2‐methylhexane produces tertiary hexyl ions by loss of methyl at threshold, but in the μs time‐frame only secondary hexyl ions appear to be formed, because the kinetic energy release is small and independent of the observation time.

  DOI：

  10.1002/oms.1210200106
• 作为产物：
  描述：

  4-甲基戊酸 在 lithium aluminium deuteride 、 溴 、 三苯基膦 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 1-bromo-1,1-dideuterio-4-methyl-pentane
  参考文献：
  名称：

  The dichotomy of methyl loss from 2-methylalkane molecular ions

  摘要：

  AbstractThe kinetic energy release for methyl loss from the molecular ion of 2‐methylpentane increases c. twofold over the time‐range 1–15 μs. This result from a mixture of secondary and tertiary pentyl cations. The appearance energy showed that at threshold (and long times) only tertiary ions are formed. The molecular ion of 2‐methylhexane produces tertiary hexyl ions by loss of methyl at threshold, but in the μs time‐frame only secondary hexyl ions appear to be formed, because the kinetic energy release is small and independent of the observation time.

  DOI：

  10.1002/oms.1210200106