ethyl 3,4-bis(hexyloxy)phenylacetate | 393104-89-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: ethyl 3,4-bis(hexyloxy)phenylacetate
• 英文别名: ethyl 2-(3,4-dihexoxyphenyl)acetate
• CAS: 393104-89-7
• 化学式: C₂₂H₃₆O₄
• 分子量: 364.525
• InChiKey: VRMAMMGGQIZBQT-UHFFFAOYSA-N

物化性质

• 沸点：
  449.4±30.0 °C(Predicted)
• 密度：
  0.980±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.71
• 重原子数：
  26.0
• 可旋转键数：
  15.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.68
• 拓扑面积：
  44.76
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  ethyl 3,4-bis(hexyloxy)phenylacetate 在 palladium on activated charcoal 4-二甲氨基吡啶 、 lithium aluminium tetrahydride 、 氢气 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 作用下， 以 四氢呋喃 、 乙醇 、 二氯甲烷 、 乙酸乙酯 为溶剂， 反应 30.0h， 生成 bis[2-[3,4-bis(hexyloxy)phenyl]ethyl] L-glutamate
  参考文献：
  名称：

  摘要：

  Folic acid derivatives having 2-(3,4-dialkoxyphenyl) ethyl moieties have been found to exhibit thermotropic liquid-crystalline behavior. Smectic and discotic phases are observed for these compounds over wide temperature ranges. X-Ray diffraction and infrared measurements show that the formation of the smectic and discotic phases is due to the ribbon-and disk-like structures of the pterin rings of folic acid, respectively. The smectic phase is changed to a hexagonal columnar phase by the addition of alkali metal salts. This behavior is attributed to the change of the hydrogen-bonded structures from ribbon to disk induced by the ion-dipolar interactions.

  DOI：

  10.1039/b103168f
• 作为产物：
  描述：

  3,4-二羟基苯乙酸 在 硫酸 、 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 28.0h， 生成 ethyl 3,4-bis(hexyloxy)phenylacetate
  参考文献：
  名称：

  摘要：

  Folic acid derivatives having 2-(3,4-dialkoxyphenyl) ethyl moieties have been found to exhibit thermotropic liquid-crystalline behavior. Smectic and discotic phases are observed for these compounds over wide temperature ranges. X-Ray diffraction and infrared measurements show that the formation of the smectic and discotic phases is due to the ribbon-and disk-like structures of the pterin rings of folic acid, respectively. The smectic phase is changed to a hexagonal columnar phase by the addition of alkali metal salts. This behavior is attributed to the change of the hydrogen-bonded structures from ribbon to disk induced by the ion-dipolar interactions.

  DOI：

  10.1039/b103168f