| 67271-35-6

• 分子结构分类: 有机化合物 - 碳氢化合物 - 饱和烃
• CAS: 67271-35-6
• 化学式: C₇H₁₅
• 分子量: 99.1961
• InChiKey: QPKRHVWOVWMLMB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  7
• 可旋转键数：
  2
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.86
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为产物：
  描述：

  2,4-二甲基戊烷 在 二苯甲酮 作用下， 生成 1,1,3-trimethyl-butyl 、
  参考文献：
  名称：

  Chemically-induced dynamic electron polarization study of the rates of hydrogen abstraction reactions of carbonyls: position dependence and deuterium effect

  摘要：

  Using time-resolved EPR, we have investigated the hydrogen abstraction reaction of carbonyls, especially acetone, with alkanes and 2-propanol to examine the position and type dependence of the reaction and the reaction mechanism. It is concluded that all the secondary hydrogens at different positions of alkanes are abstracted at almost equal rates, which cannot be explained by a simple MO theory. The results for the reactivities of the hydrogens of the different types are consistent with related studies, i.e., k1/k2 less-than-or-equal-to 0.1 and k2/k3 congruent-to 0.1, where k1, k2, and k3 are abstraction rate constants for primary, secondary, and tertiary hydrogens, respectively. As for the deuterium isotope effects on the reaction rates of acetone and cyclopentanone with 2-propanol, k(H)/k(D), are found to be around 3-4 with no significant temperature dependence. The implication of this result is briefly discussed.

  DOI：

  10.1021/j100162a043