(2-ethyl-5-oxo-hexyl) methylthiomethyl (3,4,5,6-2H4)-phthalate

• 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: (2-ethyl-5-oxo-hexyl) methylthiomethyl (3,4,5,6-2H4)-phthalate
• 英文别名: 1-O-(2-ethyl-5-oxohexyl) 2-O-(methylsulfanylmethyl) 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate
• 化学式: C₁₈H₂₄O₅S
• 分子量: 356.42
• InChiKey: XYPUUVDBYNKWBS-KDWZCNHSSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  24
• 可旋转键数：
  12
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  95
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  酞酸酐-d4 在 草酰氯 、 四丁基氟化铵 、 三乙胺 作用下， 以 四氢呋喃 、 吡啶 、 二氯甲烷 为溶剂， 反应 144.0h， 生成 (2-ethyl-5-oxo-hexyl) methylthiomethyl (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.