Decyl 4-formylbenzoate | 848440-84-6

• 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: Decyl 4-formylbenzoate
• CAS: 848440-84-6
• 化学式: C₁₈H₂₆O₃
• 分子量: 290.403
• InChiKey: OYNPVPJZWCNQEK-UHFFFAOYSA-N

物化性质

• 沸点：
  409.2±28.0 °C(Predicted)
• 密度：
  1.009±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  6.2
• 重原子数：
  21
• 可旋转键数：
  12
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  43.4
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  Decyl 4-formylbenzoate 在 potassium carbonate 、 溶剂黄146 作用下， 以 乙醇 、 丙酮 为溶剂， 反应 20.0h， 生成
  参考文献：
  名称：

  Synthesis, mesomorphic properties and structural studies on 1,3,5-trisubstituted benzene-based star-shaped derivatives containing Schiff base ester as the peripheral arm

  摘要：

  Six new symmetrical three-armed star-shaped liquid crystals comprising phloroglucinol (1,3,5-trihydroxybenzene) as a core center and three Schiff base ester as the mesogenic arms have been synthesized. Their molecular structures were supported by spectroscopic techniques (FT-IR, H-1 NMR, C-13 NMR and two dimensional COSY, HMQC and HMBC). Each of the member differs in the length of the terminal alkyl chain (R-COO- where R = C8H17, C10H21, C12H25 C14H29, C16H33, C18H37). All the star-shaped mesogens are found to be monotropic smectogens with the short chain derivative (R = C8H17) exhibits only smectic A phase. While both the smectic A and smectic C phases are common for the derivatives with C10H21-C16H33 alkyl chain, the member with C18H37 shows only smectic C phase. Further investigation by X-ray diffraction confirms the smectic phase of the materials whereby two sharp reflections at 28.8 angstrom and 57.3 angstrom recorded via small angle in a ratio of 1:2 indicate unambiguously the presence of layered structure and a diffused scattering via the wide angle (4.5 angstrom) indicates a liquid-like order within the smectic layer. Increasing the length of terminal flexible chain has influenced remarkably the thermal and phase stability of the titled compounds. Besides, the liquid crystalline properties of all intermediary co-brominated Schiff base ester prior joining to the benzene core were also evaluated. (C) 2013 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2013.08.015
• 作为产物：
  描述：

  癸基溴 、 对醛基苯甲酸 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 24.0h， 以76%的产率得到Decyl 4-formylbenzoate
  参考文献：
  名称：

  Synthesis, mesomorphic properties and structural studies on 1,3,5-trisubstituted benzene-based star-shaped derivatives containing Schiff base ester as the peripheral arm

  摘要：

  Six new symmetrical three-armed star-shaped liquid crystals comprising phloroglucinol (1,3,5-trihydroxybenzene) as a core center and three Schiff base ester as the mesogenic arms have been synthesized. Their molecular structures were supported by spectroscopic techniques (FT-IR, H-1 NMR, C-13 NMR and two dimensional COSY, HMQC and HMBC). Each of the member differs in the length of the terminal alkyl chain (R-COO- where R = C8H17, C10H21, C12H25 C14H29, C16H33, C18H37). All the star-shaped mesogens are found to be monotropic smectogens with the short chain derivative (R = C8H17) exhibits only smectic A phase. While both the smectic A and smectic C phases are common for the derivatives with C10H21-C16H33 alkyl chain, the member with C18H37 shows only smectic C phase. Further investigation by X-ray diffraction confirms the smectic phase of the materials whereby two sharp reflections at 28.8 angstrom and 57.3 angstrom recorded via small angle in a ratio of 1:2 indicate unambiguously the presence of layered structure and a diffused scattering via the wide angle (4.5 angstrom) indicates a liquid-like order within the smectic layer. Increasing the length of terminal flexible chain has influenced remarkably the thermal and phase stability of the titled compounds. Besides, the liquid crystalline properties of all intermediary co-brominated Schiff base ester prior joining to the benzene core were also evaluated. (C) 2013 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2013.08.015

文献信息

• Imine based Four-Ring Chalcone-Ester liquid Crystals: Synthesis, Characterization, mesomorphic behaviour and DFT approach
  作者：Kanu D. Katariya、Kiran J. Nakum、Harnish Soni、Shady Nada、Mohamed Hagar

  DOI：10.1016/j.molliq.2023.121719

  日期：2023.6

  this study, new imine-based chalcone-ester liquid crystals with symmetric and unsymmetrical alkoxy chains were synthesized and their mesomorphic behaviour was examined. The FT-IR, 1H NMR, 13C NMR, and mass spectral analysis have all been used to characterize new mesogens. From the study of mesophase behaviour, the compounds of CHE-(6–18) and 12-CHE-(6–18) series with different alkoxy chains at both the

  在本研究中，合成了具有对称和不对称烷氧基链的新型亚胺基查耳酮酯液晶，并检查了它们的介晶行为。 FT-IR、1H NMR、13C NMR 和质谱分析均已用于表征新介晶。从中间相行为的研究来看，两端具有不同烷氧基链的CHE-(6–18)和12-CHE-(6–18)系列化合物除了具有较长链的向列中间相外，还表现出稳定的对映异构性近晶C。烷氧基链。而CHAE系列的三种化合物被发现是非介晶的。通过将新化合物与结构相似的化合物进行比较，讨论了包含/替换各种介晶单元的影响。进行理论计算以说明所研究化合物在芳香性和 π-π 堆积方面的介晶行为。此外，各个化合物的实验结果与计算的极化率、偶极矩和纵横比相关。此外，分子静电势和前沿分子轨道的投影被认为可以证明末端链和介晶核的极性对FMO能隙和所研究化合物的静电荷分布的影响。