4-[6-(3-ethoxy-3-oxopropanoyl)oxyhexoxy]benzoic acid | 389866-51-7

• 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: 4-[6-(3-ethoxy-3-oxopropanoyl)oxyhexoxy]benzoic acid
• CAS: 389866-51-7
• 化学式: C₁₈H₂₄O₇
• 分子量: 352.384
• InChiKey: HXWAUZLRFACAOB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.82
• 重原子数：
  25.0
• 可旋转键数：
  12.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  99.13
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  Bis[3,5-bis[10-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]decoxycarbonyl]phenyl] 5-hydroxybenzene-1,3-dicarboxylate 、 4-[6-(3-ethoxy-3-oxopropanoyl)oxyhexoxy]benzoic acid 在 4-吡咯烷基吡啶 、 N,N'-二环己基碳二亚胺 、 DPTS 作用下， 以 二氯甲烷 为溶剂， 反应 18.0h， 以100%的产率得到Bis[3,5-bis[10-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]decoxycarbonyl]phenyl] 5-[4-[6-(3-ethoxy-3-oxopropanoyl)oxyhexoxy]benzoyl]oxybenzene-1,3-dicarboxylate
  参考文献：
  名称：

  摘要：

  Addition reaction of mesomorphic malonate-based dendrimers (up to the fourth generation) with C-60 gave liquid-crystalline fullerene derivatives. The cyanobiphenyl unit was used as liquid-crystalline promoter. The malonates presented nematic and/or smectic A phases. The fullerenes showed only smectic A phases, with the exception of the second generation dendrimer for which smectic A and nematic phases were observed. The supramolecular organization of the fullerene-based molecular units within the smectic A layers was investigated by X-ray diffraction. Two structural regimes were determined. For the low generation dendrimers, the supramolecular organization is determined by steric factors. For the high generation dendrimers, the mesogenic groups impose a microphase organization: due to lateral extension of the branching part of the molecule, the cyanobiphenyl groups arrange in a parallel fashion as in classical smectic A phases, the rest of the macromolecule being located between the mesogenic sublayers.

  DOI：

  10.1039/b103798f
• 作为产物：
  描述：

  4-(6-羟基己氧基)苯甲酸 、 氯甲酰乙酸乙酯 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 18.0h， 以41%的产率得到4-[6-(3-ethoxy-3-oxopropanoyl)oxyhexoxy]benzoic acid
  参考文献：
  名称：

  摘要：

  Addition reaction of mesomorphic malonate-based dendrimers (up to the fourth generation) with C-60 gave liquid-crystalline fullerene derivatives. The cyanobiphenyl unit was used as liquid-crystalline promoter. The malonates presented nematic and/or smectic A phases. The fullerenes showed only smectic A phases, with the exception of the second generation dendrimer for which smectic A and nematic phases were observed. The supramolecular organization of the fullerene-based molecular units within the smectic A layers was investigated by X-ray diffraction. Two structural regimes were determined. For the low generation dendrimers, the supramolecular organization is determined by steric factors. For the high generation dendrimers, the mesogenic groups impose a microphase organization: due to lateral extension of the branching part of the molecule, the cyanobiphenyl groups arrange in a parallel fashion as in classical smectic A phases, the rest of the macromolecule being located between the mesogenic sublayers.

  DOI：

  10.1039/b103798f