β-cyclodextrin * (+/-)-2-butanol | 114429-23-1

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: β-cyclodextrin * (+/-)-2-butanol
• CAS: 114429-23-1
• 化学式: C₄H₁₀O*C₄₂H₇₀O₃₅
• 分子量: 1209.12
• InChiKey: VPJCIEQTNHOXSR-ZQOBQRRWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -14.45
• 重原子数：
  82.0
• 可旋转键数：
  8.0
• 环数：
  21.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  574.28
• 氢给体数：
  22.0
• 氢受体数：
  36.0

反应信息

• 作为产物：
  描述：

  仲丁醇 、 β-环糊精 以 水 为溶剂， 生成 β-cyclodextrin * (+/-)-2-butanol
  参考文献：
  名称：

  A Thermodynamic Study of the Reactions of Cyclodextrins with Primary and Secondary Aliphatic Alcohols, with D- and L-Phenylalanine, and with L-Phenylalanine Amide

  摘要：

  Equilibrium constants and standard molar enthalpies of reaction have been determined by titration calorimetry for the reactions of 1-propanol, 2-propanol, 1-butanol, (R)-(+)-2-butanol, (S)-((-))-2-butanol, (+/-)-butanol, (R)-(+)-2-pentanol, (S)-((-))-2-pentanol, (R)-(+)-2-hexanol, (S)-((-))-2-hexanol, (R)-(+)-2-heptanol, (S)-((-))-2-heptanol, D-phenylalanine, L-phenylalanine, and L-phenylalanineamide with alpha-cyclodextrin and beta-cyclodextrin. The standard molar Gibbs energies, standard molar enthalpies, and standard molar entropies for these reactions correlate well with respect to the number of carbon atoms in the chemical formula of the alcohol and form a series of distinct curves for the different types of alcohols. The results are also discussed in relation to hydrophobic, steric, and charge effects and the exchange reaction for a ligand from alpha-cyclodextrin to beta-cyclodextrin. With the exception of the results for the standard molar enthalpies of reaction of the 2-butanols with alpha-cyclodextrin, the results obtained in this study show that, within the indicated uncertainties, there are no differences in any of the thermodynamic quantities for the reactions of these ligands with either alpha- or beta-cyclodextrin due to the change in the location of a hydrogen atom on an optically active carbon atom.

  DOI：

  10.1021/j100091a051