1,3-dioxanyl | 31585-86-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二恶烷
• 英文名称: 1,3-dioxanyl
• CAS: 31585-86-1
• 化学式: C₄H₇O₂
• 分子量: 87.0984
• InChiKey: IGERFAHWSHDDHX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.2
• 重原子数：
  6
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  18.5
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  1,3-dioxanyl 、 对硝基苯甲腈 以 水 为溶剂， 生成
  参考文献：
  名称：

  Nese, Chandrasekhar; Schuchmann, Man Nien; Steenken, Steen, Journal of the Chemical Society. Perkin transactions II, 1995, # 6, p. 1037 - 1044

  摘要：

  DOI：
• 作为产物：
  描述：

  1,3-二噁烷 在 sulfate radical anion 作用下， 以 水 为溶剂， 生成 1,3-dioxanyl
  参考文献：
  名称：

  Rate constants for hydrogen abstraction reactions of the sulfate radical, SO4-: experimental and theoretical results for cyclic ethers

  摘要：

  Rate constants have been determined as a function of temperature in aqueous solutions for the reactions of the SO4- radical with the C3 to C6 cyclic monoethers and the diethers 1,4- and 1,3-dioxane. The reactions clearly are grouped into three sets: the C4 and C6 monoethers react the fastest, the C3 and C5 monoethers are slower, and the cyclic diethers are the slowest. Theoretical calculations also have been carried out to estimate the C-H bond strengths in these molecules and these results have been related to the experimental rate constants.

  DOI：

  10.1021/j100176a055

文献信息

• Stereoelectronic effects in hydrogen atom abstraction from substituted 1,3-dioxanes
  作者：A. L. J. Beckwith、C. J. Easton

  DOI：10.1021/ja00393a019

  日期：1981.2
• ZHANG, YONGKANG;XU, GUANGZHI, J. CHEM. SOC. CHEM. COMMUN.,(1988) N4, C. 1629-1630
  作者：ZHANG, YONGKANG、XU, GUANGZHI

  DOI：——

  日期：——
• Rate constants for hydrogen abstraction reactions of the sulfate radical, SO4-: experimental and theoretical results for cyclic ethers
  作者：Robert E. Huie、Carol L. Clifton、Sherif A. Kafafi

  DOI：10.1021/j100176a055

  日期：1991.11

  Rate constants have been determined as a function of temperature in aqueous solutions for the reactions of the SO4- radical with the C3 to C6 cyclic monoethers and the diethers 1,4- and 1,3-dioxane. The reactions clearly are grouped into three sets: the C4 and C6 monoethers react the fastest, the C3 and C5 monoethers are slower, and the cyclic diethers are the slowest. Theoretical calculations also have been carried out to estimate the C-H bond strengths in these molecules and these results have been related to the experimental rate constants.
• Nese, Chandrasekhar; Schuchmann, Man Nien; Steenken, Steen, Journal of the Chemical Society. Perkin transactions II, 1995, # 6, p. 1037 - 1044
  作者：Nese, Chandrasekhar、Schuchmann, Man Nien、Steenken, Steen、Sonntag, Clemens von

  DOI：——

  日期：——