4-Octyloxy-benzoic acid 2-oxo-2H-chromen-6-yl ester | 866100-01-8

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 香豆素及其衍生物
• 英文名称: 4-Octyloxy-benzoic acid 2-oxo-2H-chromen-6-yl ester
• 英文别名: 2-Oxo-2H-1-benzopyran-6-yl 4-(octyloxy)benzoate；(2-oxochromen-6-yl) 4-octoxybenzoate
• CAS: 866100-01-8
• 化学式: C₂₄H₂₆O₅
• 分子量: 394.467
• InChiKey: HEGBLBBUJGXRRV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.7
• 重原子数：
  29
• 可旋转键数：
  11
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  61.8
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  2,5-二甲氧基肉桂酸 在 三溴化磷 、 N,N'-二环己基碳二亚胺 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 生成 4-Octyloxy-benzoic acid 2-oxo-2H-chromen-6-yl ester
  参考文献：
  名称：

  Physico-Chemical Properties of New Liquid Crystals Incorporating a Lactone Ring

  摘要：

  Synthesis and physico-chemical properties of 4-alkoxyphenyl and 4-alkoxybiphenyl-4'-yl 2H-pyran-2-one-5-carboxylates, 2H-chromen-2-one-6-yl 4-alkoxybenzoates and 4-alkoxybiphenyl-4'-carboxylates, and 2H-chromen-2-one-7-yl 4-alkoxybenzoates and 4-alkoxybiphenyl-4'-carboxylates are described. Terminal 2H-pyran-2-one and chromen-2-one cores are effective in enhancing liquid crystalline properties. The layer structure was examined by a small angle X-ray measurement, and the results are discussed in terms of the molecular structure. The polar effect of the terminal lactone group is recognized in the thermal properties and the layer structure of smectic A (SmA) phase.

  DOI：

  10.1080/15421400590957233

文献信息

• Physico-Chemical Properties of New Liquid Crystals Incorporating a Lactone Ring
  作者：Yuki Morita、Takeyasu Tasaka、Remuto Yamaguchi、Hiroaki Okamoto、Shunsuke Takenaka

  DOI：10.1080/15421400590957233

  日期：2005.6

  Synthesis and physico-chemical properties of 4-alkoxyphenyl and 4-alkoxybiphenyl-4'-yl 2H-pyran-2-one-5-carboxylates, 2H-chromen-2-one-6-yl 4-alkoxybenzoates and 4-alkoxybiphenyl-4'-carboxylates, and 2H-chromen-2-one-7-yl 4-alkoxybenzoates and 4-alkoxybiphenyl-4'-carboxylates are described. Terminal 2H-pyran-2-one and chromen-2-one cores are effective in enhancing liquid crystalline properties. The layer structure was examined by a small angle X-ray measurement, and the results are discussed in terms of the molecular structure. The polar effect of the terminal lactone group is recognized in the thermal properties and the layer structure of smectic A (SmA) phase.