3-(3-Ethoxy-2,2-bis-ethoxymethyl-propoxy)-2-(3-ethoxy-2,2-bis-ethoxymethyl-propoxymethyl)-propene | 429686-13-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 3-(3-Ethoxy-2,2-bis-ethoxymethyl-propoxy)-2-(3-ethoxy-2,2-bis-ethoxymethyl-propoxymethyl)-propene
• CAS: 429686-13-5
• 化学式: C₂₆H₅₂O₈
• 分子量: 492.694
• InChiKey: JRMLHCVUEDNIII-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.77
• 重原子数：
  34.0
• 可旋转键数：
  26.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.92
• 拓扑面积：
  73.84
• 氢给体数：
  0.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  3-(3-Ethoxy-2,2-bis-ethoxymethyl-propoxy)-2-(3-ethoxy-2,2-bis-ethoxymethyl-propoxymethyl)-propene 在 硼烷 、 sodium hydroxide 、 双氧水 作用下， 以 四氢呋喃 为溶剂， 反应 2.5h， 以72.1%的产率得到3-(3-Ethoxy-2,2-bis-ethoxymethyl-propoxy)-2-(3-ethoxy-2,2-bis-ethoxymethyl-propoxymethyl)-propan-1-ol
  参考文献：
  名称：

  Self-Assembly of Molecular Dumbbells into Organized Bundles with Tunable Size

  摘要：

  Dumbbell-shaped molecules consisting of three biphenyls connected through vinyl linkages as a conjugated rod segment and aliphatic polyether dendritic wedges with different cross-sections (i.e., dibranch (1), tetrabranch (2) and hexabranch (3)) were synthesized and characterized. The molecular dumbbells self-assemble into discrete bundles that organize into three-dimensional superlattices. Molecule 1, based on a dibranched dendritic wedge, organizes into primitive monoclinic-crystalline and body-centered, tetragonal liquid crystalline structures, while molecules 2 and 3, based on tetra- and hexabranched dendritic wedges, respectively, form only body-centered, tetragonal liquid crystalline structures. X-ray diffraction experiments and density measurements showed that the rod-bundle cross-sectional area decreases with increasing cross-section of the dendritic wedges. The influences of supramolecular structure on the bulk-state optical properties were investigated by measuring the UV/Vis absorption and steady state fluorescence spectroscopies. As the cross-section of the dendritic wedge of the molecule increases, the absorption and emission maxima shift to higher energy. This can be attributed to a quantum size effect of the three-dimensionally confined nanostructure.

  DOI：

  10.1002/1521-3765(20020215)8:4<876::aid-chem876>3.0.co;2-m
• 作为产物：
  描述：

  碘乙烷 、 3-[2-(3-Hydroxy-2,2-bis-hydroxymethyl-propoxymethyl)-allyloxy]-2,2-bis-hydroxymethyl-propan-1-ol 在 sodium hydroxide 、 四丁基硫酸氢铵 作用下， 反应 72.0h， 以7.51 g的产率得到3-(3-Ethoxy-2,2-bis-ethoxymethyl-propoxy)-2-(3-ethoxy-2,2-bis-ethoxymethyl-propoxymethyl)-propene
  参考文献：
  名称：

  Self-Assembly of Molecular Dumbbells into Organized Bundles with Tunable Size

  摘要：

  Dumbbell-shaped molecules consisting of three biphenyls connected through vinyl linkages as a conjugated rod segment and aliphatic polyether dendritic wedges with different cross-sections (i.e., dibranch (1), tetrabranch (2) and hexabranch (3)) were synthesized and characterized. The molecular dumbbells self-assemble into discrete bundles that organize into three-dimensional superlattices. Molecule 1, based on a dibranched dendritic wedge, organizes into primitive monoclinic-crystalline and body-centered, tetragonal liquid crystalline structures, while molecules 2 and 3, based on tetra- and hexabranched dendritic wedges, respectively, form only body-centered, tetragonal liquid crystalline structures. X-ray diffraction experiments and density measurements showed that the rod-bundle cross-sectional area decreases with increasing cross-section of the dendritic wedges. The influences of supramolecular structure on the bulk-state optical properties were investigated by measuring the UV/Vis absorption and steady state fluorescence spectroscopies. As the cross-section of the dendritic wedge of the molecule increases, the absorption and emission maxima shift to higher energy. This can be attributed to a quantum size effect of the three-dimensionally confined nanostructure.

  DOI：

  10.1002/1521-3765(20020215)8:4<876::aid-chem876>3.0.co;2-m