methyl 3,5-bis((3,4,5-tris(hexadecyloxy)benzyl)oxy)benzoate | 1246452-41-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: methyl 3,5-bis((3,4,5-tris(hexadecyloxy)benzyl)oxy)benzoate
• CAS: 1246452-41-4
• 化学式: C₁₁₈H₂₁₂O₁₀
• 分子量: 1790.98
• InChiKey: IHJAPFPVGSWBFL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  39.79
• 重原子数：
  128.0
• 可旋转键数：
  103.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.84
• 拓扑面积：
  100.14
• 氢给体数：
  0.0
• 氢受体数：
  10.0

反应信息

• 作为反应物：
  描述：

  methyl 3,5-bis((3,4,5-tris(hexadecyloxy)benzyl)oxy)benzoate 在 水 、 potassium hydroxide 、 盐酸 作用下， 以 水 为溶剂， 反应 18.5h， 以97%的产率得到3,5-bis((3,4,5-tris(hexadecyloxy)benzyl)oxy)benzoic acid
  参考文献：
  名称：

  Self-Organization of Coil−Ring−Coil Structures into Tubular Supramolecular Polymer Brushes: Synthesis, Morphology, and Growth

  摘要：

  Shape-persistent macrocycles based on the phenylene-ethynylene-butadiynylene backbone with extraannular amino groups were synthesized by the oxidative dimerization of. the corresponding (BOC-protected) half-ring bisacetylenes. ABA block structures with a central rigid macrocycle and a flexible periphery (oligoalkyl and oligostyryl groups) were subsequently obtained by carbodiimide directed coupling of the macrocyclic diamines with the corresponding carboxylic acids. Depending on the solvent, an aggregation of the compounds toward tubular supramolecular polymer brushes could be induced. Cryogenic transmission electron microscopy and small-angle neutron scattering reveal the tubelike aggregates in solution. Atomic force microscopy confirms the morphology of these aggregates after casting onto surfaces. The aggregate growth occurs remarkably slowly. Solvophobic interactions-good solubility of the flexible substituents and weak solubility of the rigid macrocycle-combined with the oblate shape of the latter are determined as driving forces for the directed self-organization.

  DOI：

  10.1021/ma1016242
• 作为产物：
  描述：

  3,5-二羟基苯甲酸甲酯 、 3,4,5-trihexadecyloxybenzyl chloride 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以68%的产率得到methyl 3,5-bis((3,4,5-tris(hexadecyloxy)benzyl)oxy)benzoate
  参考文献：
  名称：

  Self-Organization of Coil−Ring−Coil Structures into Tubular Supramolecular Polymer Brushes: Synthesis, Morphology, and Growth

  摘要：

  Shape-persistent macrocycles based on the phenylene-ethynylene-butadiynylene backbone with extraannular amino groups were synthesized by the oxidative dimerization of. the corresponding (BOC-protected) half-ring bisacetylenes. ABA block structures with a central rigid macrocycle and a flexible periphery (oligoalkyl and oligostyryl groups) were subsequently obtained by carbodiimide directed coupling of the macrocyclic diamines with the corresponding carboxylic acids. Depending on the solvent, an aggregation of the compounds toward tubular supramolecular polymer brushes could be induced. Cryogenic transmission electron microscopy and small-angle neutron scattering reveal the tubelike aggregates in solution. Atomic force microscopy confirms the morphology of these aggregates after casting onto surfaces. The aggregate growth occurs remarkably slowly. Solvophobic interactions-good solubility of the flexible substituents and weak solubility of the rigid macrocycle-combined with the oblate shape of the latter are determined as driving forces for the directed self-organization.

  DOI：

  10.1021/ma1016242