| 261726-35-6

• 分子结构分类: 有机化合物 - 有机氧化合物
• CAS: 261726-35-6
• 化学式: C₈H₈O₃*C₅₆H₉₈O₃₅
• 分子量: 1483.52
• InChiKey: XJHNIXQZYJWUJT-GCADAJEBSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -4.89
• 重原子数：
  102.0
• 可旋转键数：
  22.0
• 环数：
  22.0
• sp3杂化的碳原子比例：
  0.89
• 拓扑面积：
  446.58
• 氢给体数：
  8.0
• 氢受体数：
  38.0

反应信息

• 作为产物：
  描述：

  二甲基环糊精 、 对羟基苯甲酸甲酯 以 水 为溶剂， 生成
  参考文献：
  名称：

  A structural and thermal investigation of the inclusion of parabens in heptakis(2,6-di-O-methyl)cyclomaltoheptaose

  摘要：

  The structures of the inclusion complexes formed by heptakis(2,6-di-O-methyl)cyclomaltoheptaose and methyl-, ethyl-, propyl- and butyl parabens have been solved and analysed by X-ray diffraction. Each inclusion complex crystallises in the space group P2(1)2(1)2(1) with Z = 4 and a host-to-guest ratio of 1:1. However the packing arrangements and modes of guest inclusion are not equivalent for the four structures. The analytical data indicated that two isostructural pairs, the methyl- and ethyl-paraben complexes, have similar cell parameters that differ from those of the propyl- and butyl paraben complexes. The results of thermogravimetric analysis and differential scanning calorimetry of the complexes are also reported. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.carres.2008.06.014