mono[2-ethyl-5-(tert-butyldiphenylsilyloxy)hexyl] (3,4,5,6-2H4)-phthalate | 679789-45-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: mono[2-ethyl-5-(tert-butyldiphenylsilyloxy)hexyl] (3,4,5,6-2H4)-phthalate
• 英文别名: 2-[5-[Tert-butyl(diphenyl)silyl]oxy-2-ethylhexoxy]carbonyl-3,4,5,6-tetradeuteriobenzoic acid
• CAS: 679789-45-8
• 化学式: C₃₂H₄₀O₅Si
• 分子量: 536.72
• InChiKey: QOJROISWJLKKCI-OLNJRPQYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.31
• 重原子数：
  38
• 可旋转键数：
  14
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  72.8
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  mono[2-ethyl-5-(tert-butyldiphenylsilyloxy)hexyl] (3,4,5,6-2H4)-phthalate 在 四丁基氟化铵 作用下， 以 四氢呋喃 为溶剂， 反应 72.0h， 以95%的产率得到单(2-乙基-5-羟基己基)邻苯二甲酸酯-d4
  参考文献：
  名称：

  (2-Ethyl-5-oxo-hexyl) Methylthiomethyl Phthalate as By-product of the Swern Oxidation: Improved Synthesis of Ring-deuterated Major Metabolites of Bis(2-ethylhexyl) Phthalate

  摘要：

  Two ring-deuterated major metabolites of bis(2-ethylhexyl) phthalate were obtained in excellent yields by means of an improved oxidation procedure. The by-product of their interconversion by Swern oxidation is elucidated and a possible mechanism of its formation is proposed.

  DOI：

  10.1007/s00706-003-0044-y
• 作为产物：
  描述：

  酞酸酐-d4 、 5-(tert-butyldiphenylsilyloxy)-2-ethyl-hexane-1-ol 以 吡啶 为溶剂， 反应 72.0h， 以92%的产率得到mono[2-ethyl-5-(tert-butyldiphenylsilyloxy)hexyl] (3,4,5,6-2H4)-phthalate
  参考文献：
  名称：

  (2-Ethyl-5-oxo-hexyl) Methylthiomethyl Phthalate as By-product of the Swern Oxidation: Improved Synthesis of Ring-deuterated Major Metabolites of Bis(2-ethylhexyl) Phthalate

  摘要：

  Two ring-deuterated major metabolites of bis(2-ethylhexyl) phthalate were obtained in excellent yields by means of an improved oxidation procedure. The by-product of their interconversion by Swern oxidation is elucidated and a possible mechanism of its formation is proposed.

  DOI：

  10.1007/s00706-003-0044-y

文献信息

• (2-Ethyl-5-oxo-hexyl) Methylthiomethyl Phthalate as By-product of the Swern Oxidation: Improved Synthesis of Ring-deuterated Major Metabolites of Bis(2-ethylhexyl) Phthalate
  作者：Hans-Detlev Gilsing、J�rgen Angerer、Dietrich Prescher

  DOI：10.1007/s00706-003-0044-y

  日期：2003.9.1

  Two ring-deuterated major metabolites of bis(2-ethylhexyl) phthalate were obtained in excellent yields by means of an improved oxidation procedure. The by-product of their interconversion by Swern oxidation is elucidated and a possible mechanism of its formation is proposed.