2,3-dimethylbutyldioxy | 102925-89-3

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2,3-dimethylbutyldioxy
• CAS: 102925-89-3
• 化学式: C₆H₁₃O₂
• 分子量: 117.168
• InChiKey: ZGHSKICAFOVTQF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.64
• 重原子数：
  8.0
• 可旋转键数：
  3.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  29.13
• 氢给体数：
  0.0
• 氢受体数：
  1.0

反应信息

• 作为反应物：
  描述：

  1,1,2-trimethylpropyldioxy 、 2,3-dimethylbutyldioxy 生成 2,3-二甲基丁烷-1-醇 、 2,3-二甲基-2-丁醇 、 alkaline earth salt of/the/ methylsulfuric acid
  参考文献：
  名称：

  Hydroxyl radical-induced oxidation of 2,3-dimethylbutane in air

  摘要：

  The product distribution resulting from the OH induced oxidation of 2,3-dimethylbutane in air was measured and compared with predictions based on a general reaction mechanism. Relative rates derived for the abstraction of primary and tertiary hydrogen atoms by OH radicals from the parent compound are 17% and 83%, respectively. The branching ratio for the alcohol versus alkoxyl radical producing pathways of the self-reaction of 2 propylperoxy radicals was determined to be (0.61 +/- 0.08):(0.39 +/- 0.08); the corresponding ratio for the self-reaction of primary 2,3-dimethylbutylperoxy radicals is (0.56 +/- 0.07):(0.44 +/- 0.07). Large amounts of 2,3-dimethyl-2-hydroperoxybutane and small amounts of 2,3-dimethyl-2-butanol were found, the latter as a product of the cross combination reactions of 2,3-dimethyl-2-butylperoxy with 2-propylperoxy and 2,3-dimethyl-1-butylperoxy radicals. Rate constants of 3.5 X 10(-17) and 2 x 10(-16) cm3/(molecule s), respectively, were estimated for these reactions with the help of computer simulations.

  DOI：

  10.1021/j100200a036