1,1,1-Trifluorooctadec-3-yn-2-one | 155624-54-7

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1,1,1-Trifluorooctadec-3-yn-2-one
• CAS: 155624-54-7
• 化学式: C₁₈H₂₉F₃O
• 分子量: 318.423
• InChiKey: OOEPDYVRECVTBU-UHFFFAOYSA-N

物化性质

• 沸点：
  334.7±52.0 °C(predicted)
• 密度：
  0.987±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  9
• 重原子数：
  22
• 可旋转键数：
  12
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.83
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  1,1,1-Trifluorooctadec-3-yn-2-one 在 lithium aluminium tetrahydride 作用下， 以 四氢呋喃 为溶剂， 生成 trans-1,1,1-Trifluoroctadec-3-en-2-ol
  参考文献：
  名称：

  Synthesis of and Analysis of Thiol Additions to .beta.-Alkyl-.alpha.,.beta.-unsaturated Trifluoromethyl Ketones

  摘要：

  A series of beta-alkyl-alpha,beta-unsaturated trifluoromethyl ketones have been prepared from the corresponding alpha-acetylenic trifluoromethyl ketones. The addition of sulfur nucleophiles was shown by chemical and F-19 NMR studies to proceed exclusively by 1,4-addition with no indication of any 1,2-addition products. The unsaturated trifluoromethyl ketones have been shown to be effective inhibitors of rat cytosolic glutathione-S-transferase.

  DOI：

  10.1021/jo00084a009
• 作为产物：
  描述：

  1-十六炔 、 三氟乙酸乙酯 在 正丁基锂 、 三氟化硼乙醚 作用下， 以36%的产率得到1,1,1-Trifluorooctadec-3-yn-2-one
  参考文献：
  名称：

  Synthesis of and Analysis of Thiol Additions to .beta.-Alkyl-.alpha.,.beta.-unsaturated Trifluoromethyl Ketones

  摘要：

  A series of beta-alkyl-alpha,beta-unsaturated trifluoromethyl ketones have been prepared from the corresponding alpha-acetylenic trifluoromethyl ketones. The addition of sulfur nucleophiles was shown by chemical and F-19 NMR studies to proceed exclusively by 1,4-addition with no indication of any 1,2-addition products. The unsaturated trifluoromethyl ketones have been shown to be effective inhibitors of rat cytosolic glutathione-S-transferase.

  DOI：

  10.1021/jo00084a009

文献信息

• Synthesis of and Analysis of Thiol Additions to .beta.-Alkyl-.alpha.,.beta.-unsaturated Trifluoromethyl Ketones
  作者：Russell J. Linderman、Eric A. Jamois、Scott D. Tennyson

  DOI：10.1021/jo00084a009

  日期：1994.3

  A series of beta-alkyl-alpha,beta-unsaturated trifluoromethyl ketones have been prepared from the corresponding alpha-acetylenic trifluoromethyl ketones. The addition of sulfur nucleophiles was shown by chemical and F-19 NMR studies to proceed exclusively by 1,4-addition with no indication of any 1,2-addition products. The unsaturated trifluoromethyl ketones have been shown to be effective inhibitors of rat cytosolic glutathione-S-transferase.