单(2-乙基-5-羟基己基)邻苯二甲酸酯-d4 | 679789-43-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 单(2-乙基-5-羟基己基)邻苯二甲酸酯-d4
• 英文名称: mono(2-ethyl-5-hydroxyhexyl) (3,4,5,6-2H4)-phthalate
• 英文别名: Mono(2-ethyl-5-hydroxyhexyl) Phthalate-d4；2,3,4,5-tetradeuterio-6-(2-ethyl-5-hydroxyhexoxy)carbonylbenzoic acid
• CAS: 679789-43-6
• 化学式: C₁₆H₂₂O₅
• 分子量: 298.316
• InChiKey: RYPQSGURZSTFSX-UGWFXTGHSA-N

物化性质

• 溶解度：
  氯仿（少量溶解）、DMSO（少量溶解）、乙酸乙酯（少量溶解）、甲醇（少量溶解）

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  21
• 可旋转键数：
  9
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  83.8
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  单(2-乙基-5-羟基己基)邻苯二甲酸酯-d4 在 potassium dichromate 、 硫酸 作用下， 以 水 、 丙酮 为溶剂， 反应 4.0h， 以89%的产率得到外消旋单(2-乙基-5-氧代己基)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 在 四丁基氟化铵 作用下， 以 四氢呋喃 、 吡啶 为溶剂， 反应 144.0h， 生成 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

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.