tetrabutylammonium propionate | 91456-95-0

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: tetrabutylammonium propionate
• 英文别名: Propanoate;tetrabutylazanium;hydrate；propanoate;tetrabutylazanium;hydrate
• CAS: 91456-95-0
• 化学式: C₃H₅O₂*C₁₆H₃₆N*27H₂O
• 分子量: 801.953
• InChiKey: UFDBEQNOLLXBLG-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  3.33
• 重原子数：
  23
• 可旋转键数：
  12
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.95
• 拓扑面积：
  41.1
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  四丁基氢氧化铵 、 丙酸 在 溴百里酚蓝 作用下， 以 水 为溶剂， 生成 tetrabutylammonium propionate
  参考文献：
  名称：

  Single crystal X-ray diffraction study of the cubic ionic clathrate hydrate of tetrabutyl ammonium propionate (C4H9)4NC2H5COO·27.0H2O

  摘要：

  Single crystal X-ray diffraction is used for the first time to study the structure of the ionic clathrate hydrate of tetrabutyl ammonium propionate (C4H9)(4)NC2H5COO center dot 27.0H(2)O with the host framework based on cubic arrangement I. The structural model is characterized by a high degree of disordering in both guest and host subsystems. The structural features indicate a colocation of cations and anions in multicell 4T center dot nD cavities with n = 0-4; the simplest option is a pairwise location of cations and anions in combined five-cell 4T center dot D cavities. The positional ordering of cations leads to the formation of a 2x2x2 supercell (space group , a = 24.312(6)). The resulting model confirms the characteristic features of ionic clathrate hydrates of tetrabutyl and tetraisoamyl ammonium carboxylates. Non-standard refinement techniques are described, which may be of interest for other structures with a high degree of disordering. The proposed structural interpretation can serve as a basis for a further investigation of this class of compounds by other methods.

  DOI：

  10.1134/s002247661204021x