4-Heptylbenzoic acid 2-acetylphenyl ester | 158634-28-7

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 缩酚酸和缩酚酸环醚类
• 英文名称: 4-Heptylbenzoic acid 2-acetylphenyl ester
• 英文别名: (2-Acetylphenyl) 4-heptylbenzoate
• CAS: 158634-28-7
• 化学式: C₂₂H₂₆O₃
• 分子量: 338.447
• InChiKey: JHKPWGGRQYHORF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.5
• 重原子数：
  25
• 可旋转键数：
  10
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.36
• 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：

  4-Heptylbenzoic acid 2-acetylphenyl ester 在 palladium on activated charcoal 盐酸 、 氢氧化钾 、 硫酸 、 氢气 、 溴 作用下， 以 吡啶 、 乙醇 、 溶剂黄146 为溶剂， 90.0 ℃ 、500.0 kPa 条件下， 反应 51.0h， 生成 6-Bromo-2-(4-heptylphenyl)-2,3-dihydrobenzopyran
  参考文献：
  名称：

  Synthesis and Properties of a New Family of Chiral Mesogens Containing the 2,3-Dihydrobenzopyran Nucleus

  摘要：

  A new class of mesogens A with a central chiral core based on the 2,3-dihydrobenzopyran nucleus was synthesized both in the racemic and optically pure form, and the thermotropic properties were studied. The distortion from structural linearity due to the presence of the 2,3-dihydropyran ring does not inhibit the existence of mesophases, and Ch, S-A, and S-C phases were observed according to the substituents present. The conformational constrictions imposed by cyclization proved not to be very important in determining the compactness of the cholesteric helix.

  DOI：

  10.1021/jo00099a022
• 作为产物：
  描述：

  4-正庚基苯甲酰氯 、 2'-羟基苯乙酮 在 吡啶 作用下， 反应 1.0h， 以79%的产率得到4-Heptylbenzoic acid 2-acetylphenyl ester
  参考文献：
  名称：

  Synthesis and Properties of a New Family of Chiral Mesogens Containing the 2,3-Dihydrobenzopyran Nucleus

  摘要：

  A new class of mesogens A with a central chiral core based on the 2,3-dihydrobenzopyran nucleus was synthesized both in the racemic and optically pure form, and the thermotropic properties were studied. The distortion from structural linearity due to the presence of the 2,3-dihydropyran ring does not inhibit the existence of mesophases, and Ch, S-A, and S-C phases were observed according to the substituents present. The conformational constrictions imposed by cyclization proved not to be very important in determining the compactness of the cholesteric helix.

  DOI：

  10.1021/jo00099a022

文献信息

• Synthesis and Properties of a New Family of Chiral Mesogens Containing the 2,3-Dihydrobenzopyran Nucleus
  作者：Bianca F. Bonini、Paolo Carboni、Giovanni Gottarelli、Stefano Masiero、Gian Piero Spada

  DOI：10.1021/jo00099a022

  日期：1994.10

  A new class of mesogens A with a central chiral core based on the 2,3-dihydrobenzopyran nucleus was synthesized both in the racemic and optically pure form, and the thermotropic properties were studied. The distortion from structural linearity due to the presence of the 2,3-dihydropyran ring does not inhibit the existence of mesophases, and Ch, S-A, and S-C phases were observed according to the substituents present. The conformational constrictions imposed by cyclization proved not to be very important in determining the compactness of the cholesteric helix.