bis(5-ethyl-3-phenyl-1,3-dioxan-5-yl)methane | 903502-61-4

• 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: bis(5-ethyl-3-phenyl-1,3-dioxan-5-yl)methane
• 英文别名: 5-Ethyl-5-[(5-ethyl-2-phenyl-1,3-dioxan-5-yl)methyl]-2-phenyl-1,3-dioxane
• CAS: 903502-61-4
• 化学式: C₂₅H₃₂O₄
• 分子量: 396.527
• InChiKey: QAMDXHAYGJGSOS-UHFFFAOYSA-N

物化性质

• 沸点：
  511.6±45.0 °C(Predicted)
• 密度：
  1.068±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.8
• 重原子数：
  29
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.52
• 拓扑面积：
  36.9
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  bis(5-ethyl-3-phenyl-1,3-dioxan-5-yl)methane 在 二异丁基氢化铝 作用下， 以 二氯甲烷 、 甲苯 为溶剂， 以73%的产率得到2,4-bis(benzyloxymethyl)-2,4-diethylpentane-1,5-diol
  参考文献：
  名称：

  Total Synthesis and Structural Verification of Some Novel Branched Alkanes with Quaternary Carbons Isolated from Diverse Geological Sources

  摘要：

  With a view to the authentication of an unusual series of branched alkanes with quaternary centers (BAQCs) isolated from geological samples, and whose structures rest on the interpretation of EI-mass spectral fragmentation patterns, the total synthesis of 3-ethyl-3-methylheptadecane, 3,3-dimethylheptadecane, 3,3,11,11-tetraethyltridecane, and 5,5,7,7-tetraethylundecane is described. The GC-MS data of the first two samples are identical with those of the isolates and confirm their structures. However, the GC-MS data of the two more highly branched structures do not match those of the geological isolates leading to the conclusion that these structures were erroneously assigned.

  DOI：

  10.1021/jo0603983
• 作为产物：
  描述：

  四甲基丙烷-1,1,3,3-四羧酸酯 在 lithium aluminium tetrahydride 、 sodium hydride 、 对甲苯磺酸 作用下， 以 四氢呋喃 、 苯 为溶剂， 反应 17.0h， 生成 bis(5-ethyl-3-phenyl-1,3-dioxan-5-yl)methane
  参考文献：
  名称：

  Total Synthesis and Structural Verification of Some Novel Branched Alkanes with Quaternary Carbons Isolated from Diverse Geological Sources

  摘要：

  With a view to the authentication of an unusual series of branched alkanes with quaternary centers (BAQCs) isolated from geological samples, and whose structures rest on the interpretation of EI-mass spectral fragmentation patterns, the total synthesis of 3-ethyl-3-methylheptadecane, 3,3-dimethylheptadecane, 3,3,11,11-tetraethyltridecane, and 5,5,7,7-tetraethylundecane is described. The GC-MS data of the first two samples are identical with those of the isolates and confirm their structures. However, the GC-MS data of the two more highly branched structures do not match those of the geological isolates leading to the conclusion that these structures were erroneously assigned.

  DOI：

  10.1021/jo0603983

文献信息

• Total Synthesis and Structural Verification of Some Novel Branched Alkanes with Quaternary Carbons Isolated from Diverse Geological Sources
  作者：David Crich、Huadong Xu、Fabien Kenig

  DOI：10.1021/jo0603983

  日期：2006.6.1

  With a view to the authentication of an unusual series of branched alkanes with quaternary centers (BAQCs) isolated from geological samples, and whose structures rest on the interpretation of EI-mass spectral fragmentation patterns, the total synthesis of 3-ethyl-3-methylheptadecane, 3,3-dimethylheptadecane, 3,3,11,11-tetraethyltridecane, and 5,5,7,7-tetraethylundecane is described. The GC-MS data of the first two samples are identical with those of the isolates and confirm their structures. However, the GC-MS data of the two more highly branched structures do not match those of the geological isolates leading to the conclusion that these structures were erroneously assigned.