2,2,8,8-tetramethyl-5-[4-(trifluoromethyl)phenyl]non-4-ene-3,7-dione | 698361-83-0

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 肉桂酸及其衍生物
• 英文名称: 2,2,8,8-tetramethyl-5-[4-(trifluoromethyl)phenyl]non-4-ene-3,7-dione
• CAS: 698361-83-0
• 化学式: C₂₀H₂₅F₃O₂
• 分子量: 354.413
• InChiKey: MMVYJQZFFZZFLL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.71
• 重原子数：
  25.0
• 可旋转键数：
  4.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  34.14
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  2-萘磺酸 、 2,2,8,8-tetramethyl-5-[4-(trifluoromethyl)phenyl]non-4-ene-3,7-dione 以 乙醇 为溶剂， 生成 4--2,6-di-tert-butylpyrylium 2-naphthalenesulfonate
  参考文献：
  名称：

  Structure and Photophysical Properties of 2,6-Di-tert-Butyl-4-arylpyrylium 2-Naphthalenesulfonate Ion Pairs in Solution and in the Solid State

  摘要：

  2,6-Di-tert-butyl-4-arylpyrylium 2-naphthalenesulfonate salts form ion pairs in dimethylcarbonate solution that exhibit charge-transfer absorptions and result in the rapid quenching of the pyrylium fluorescence. Molecular mechanics calculations predict that these ion pairs exist in a T-shaped orientation, but X-ray structural analysis reveals a pi face-to-face arrangement in the solid state. Nuclear Overhauser effect and time-resolved spectroscopic experiments carried out in solution are consistent with a T-shape for the ion pair, but these experiments do not prove that this structural hypothesis is correct.

  DOI：

  10.1021/jo00084a033
• 作为产物：
  描述：

  2,2,8,8-Tetramethyl-5-(4-trifluoromethyl-phenyl)-nonane-3,7-dione 在 sodium acetate 、 trityl tetrafluoroborate 作用下， 以 乙醇 、 溶剂黄146 为溶剂， 反应 0.67h， 生成 2,2,8,8-tetramethyl-5-[4-(trifluoromethyl)phenyl]non-4-ene-3,7-dione
  参考文献：
  名称：

  Structure and Photophysical Properties of 2,6-Di-tert-Butyl-4-arylpyrylium 2-Naphthalenesulfonate Ion Pairs in Solution and in the Solid State

  摘要：

  2,6-Di-tert-butyl-4-arylpyrylium 2-naphthalenesulfonate salts form ion pairs in dimethylcarbonate solution that exhibit charge-transfer absorptions and result in the rapid quenching of the pyrylium fluorescence. Molecular mechanics calculations predict that these ion pairs exist in a T-shaped orientation, but X-ray structural analysis reveals a pi face-to-face arrangement in the solid state. Nuclear Overhauser effect and time-resolved spectroscopic experiments carried out in solution are consistent with a T-shape for the ion pair, but these experiments do not prove that this structural hypothesis is correct.

  DOI：

  10.1021/jo00084a033