| 114429-11-7

• 分子结构分类: 有机化合物 - 有机氧化合物
• CAS: 114429-11-7
• 化学式: C₄H₁₀O*C₃₆H₆₀O₃₀
• 分子量: 1046.98
• InChiKey: ZONORVHHMWVKMX-HAPKRNSXSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -12.42
• 重原子数：
  71.0
• 可旋转键数：
  7.0
• 环数：
  22.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  495.13
• 氢给体数：
  19.0
• 氢受体数：
  31.0

反应信息

• 作为反应物：
  描述：

  以 水 为溶剂， 生成 异丁醇 、 α-环糊精
  参考文献：
  名称：

  Inclusion complexes of alcohols with ?-cyclodextrin

  摘要：

  Calorimetric studies of the inclusion complexes of straight and branched alcohols and of diols with alpha-cyclodextrin (alpha-CD) have been carried out in water solvent. The data suggest that straight and branched chain alcohols enter the cavity of alpha-CD alkyl end first. The hydroxyl group hydrogen bonds to the outer oxygen ring of the cyclodextrin. For branched chain alcohols the longer alkyl part of the molecule penetrates the alpha-CD cavity up to the hydroxyl group. Diols form two hydrogen bonds to the outer oxygen ring of the cyclodextrin with some penetration into its interior.

  DOI：

  10.1007/bf00973210
• 作为产物：
  描述：

  异丁醇 、 α-环糊精 以 水 为溶剂， 生成
  参考文献：
  名称：

  Inclusion complexes of alcohols with ?-cyclodextrin

  摘要：

  Calorimetric studies of the inclusion complexes of straight and branched alcohols and of diols with alpha-cyclodextrin (alpha-CD) have been carried out in water solvent. The data suggest that straight and branched chain alcohols enter the cavity of alpha-CD alkyl end first. The hydroxyl group hydrogen bonds to the outer oxygen ring of the cyclodextrin. For branched chain alcohols the longer alkyl part of the molecule penetrates the alpha-CD cavity up to the hydroxyl group. Diols form two hydrogen bonds to the outer oxygen ring of the cyclodextrin with some penetration into its interior.

  DOI：

  10.1007/bf00973210