1,1-dimethyl-butyl | 21058-26-4

• 分子结构分类: 有机化合物 - 碳氢化合物 - 饱和烃
• 英文名称: 1,1-dimethyl-butyl
• 英文别名: 2-Methyl-2-pentyl radical
• CAS: 21058-26-4
• 化学式: C₆H₁₃
• 分子量: 85.1692
• InChiKey: RXIKKIVDKYVUDC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  6
• 可旋转键数：
  2
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.83
• 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-甲基戊烷 以 solid 为溶剂， 生成 1,1-dimethyl-butyl 、 1-乙基-2-甲基丙基 、 1,3-dimethyl butyl radical
  参考文献：
  名称：

  通过电子自旋共振和电子自旋回波光谱研究由支链烷烃形成烷基的选择性

  摘要：

  Electron spin resonance and electron spin echo measurements of alkyl radicals generated from branched alkanes by gamma-irradiation have been carried out to elucidate the mechanism of selective alkyl radical formation in low-temperature solids. Alkyl radicals generated at 77 K are primary and penultimate secondary radicals. The primary radicals are generated from alkane radical cations and excited alkanes. Hydrogen atoms and the primary radicals selectively abstract hydrogen atoms on the penultimate secondary carbon atoms of nearby alkanes. Primary C-H hydrogen atoms are not abstracted because of their high activation energy. Tertiary radicals and secondary radicals other than the penultimate one are not generated either by hydrogen abstraction or from excited or ionized molecules, since the motion of carbon atoms assisting the detachment of a C-H hydrogen atom is impeded by alkyl chains attached to the C-H carbon atom. In contrast to the reaction in the glassy solids, the selectivity of radical formation in liquids simply follows the order of C-H bond dissociation energy.

  DOI：

  10.1021/j100198a032

文献信息

• Selectivity of alkyl radical formation from branched alkanes studied by electron spin resonance and electron spin echo spectroscopy
  作者：Tsuneki Ichikawa、Hiroshi Yoshida

  DOI：10.1021/j100198a032

  日期：1992.9

  Electron spin resonance and electron spin echo measurements of alkyl radicals generated from branched alkanes by gamma-irradiation have been carried out to elucidate the mechanism of selective alkyl radical formation in low-temperature solids. Alkyl radicals generated at 77 K are primary and penultimate secondary radicals. The primary radicals are generated from alkane radical cations and excited alkanes. Hydrogen atoms and the primary radicals selectively abstract hydrogen atoms on the penultimate secondary carbon atoms of nearby alkanes. Primary C-H hydrogen atoms are not abstracted because of their high activation energy. Tertiary radicals and secondary radicals other than the penultimate one are not generated either by hydrogen abstraction or from excited or ionized molecules, since the motion of carbon atoms assisting the detachment of a C-H hydrogen atom is impeded by alkyl chains attached to the C-H carbon atom. In contrast to the reaction in the glassy solids, the selectivity of radical formation in liquids simply follows the order of C-H bond dissociation energy.