ethyl 4,4-difluoro-3-hexylbutanoate | 862458-13-7

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: ethyl 4,4-difluoro-3-hexylbutanoate
• 英文别名: ethyl 3-(difluoromethyl)nonanoate
• CAS: 862458-13-7
• 化学式: C₁₂H₂₂F₂O₂
• 分子量: 236.302
• InChiKey: JTSBYFNMEXEVHK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.6
• 重原子数：
  16
• 可旋转键数：
  10
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.92
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  ethyl 4,4-difluoro-3-hexylbutanoate 在 phosphate buffer 、 Lipase QL 作用下， 反应 120.0h， 生成 4,4-difluoro-3-hexylbutanoic acid 、 (+)-ethyl 4,4-difluoro-3-hexylbutanoate 、 (-)-ethyl 4,4-difluoro-3-hexylbutanoate
  参考文献：
  名称：

  Stereocontrolled Synthesis of β-Difluoromethylated Materials

  摘要：

  Investigation of synthetic routes for regio- and stereocontrolled fluorinated materials with a difluoromethyl group, using ethyl bromodifluoroacetate as a starting material, is described. In particular, (E)-difluoromethylated trisubstituted olefins were prepared via the proton migration reaction catalyzed by using fluoride anion. Further, optically active beta-difluoromethyl esters were obtained by the enzymatic resolution.

  DOI：

  10.1021/jo050634u
• 作为产物：
  描述：

  ethyl 4,4-difluoro-3-hexyl-3-butenoate 在 palladium on activated charcoal 氢气 作用下， 以67%的产率得到ethyl 4,4-difluoro-3-hexylbutanoate
  参考文献：
  名称：

  Stereocontrolled Synthesis of β-Difluoromethylated Materials

  摘要：

  Investigation of synthetic routes for regio- and stereocontrolled fluorinated materials with a difluoromethyl group, using ethyl bromodifluoroacetate as a starting material, is described. In particular, (E)-difluoromethylated trisubstituted olefins were prepared via the proton migration reaction catalyzed by using fluoride anion. Further, optically active beta-difluoromethyl esters were obtained by the enzymatic resolution.

  DOI：

  10.1021/jo050634u