4-n-Heptyloxybenzoesaeure-(3-hydroxy-4-propionylphenylester) | 65148-53-0

• 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-n-Heptyloxybenzoesaeure-(3-hydroxy-4-propionylphenylester)
• 英文别名: 3-Hydroxy-4-propanoylphenyl 4-(heptyloxy)benzoate；(3-hydroxy-4-propanoylphenyl) 4-heptoxybenzoate
• CAS: 65148-53-0
• 化学式: C₂₃H₂₈O₅
• 分子量: 384.472
• InChiKey: PRARNXWPHWJENO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.5
• 重原子数：
  28
• 可旋转键数：
  12
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  72.8
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  2,4-二羟基苯丙酮 、 4-正庚氧基苯甲酸 在 二氯甲烷 、 N,N'-二环己基碳二亚胺 作用下， 生成 4-n-Heptyloxybenzoesaeure-(3-hydroxy-4-propionylphenylester)
  参考文献：
  名称：

  Crystal structure as the basis for the lack of enantiotropic mesomorphism in 3-hydroxy-4-propionylphenyl-4′-n-alkyloxybenzoates

  摘要：

  Features of the molecular structure and crystal packing of the mesogenic compounds 3-hydroxy-4-propionylphenyl esters of 4-n-amyloxy (1), 4-n-hexyloxy (2), 4-n-heptyloxy (3), and 4-n-octyloxybenzoic acid (4) have been analyzed on the basis of X-ray diffraction (XRD) data. Comparison of the results of XRD and DSC studies of these compounds has shown that the crystalline modification studied for each of the compounds is not a precursor to the mesophase. The possibility of mesophase formation from the melt is discussed.

  DOI：

  10.1134/s0018143916060114

文献信息

• Crystal structure as the basis for the lack of enantiotropic mesomorphism in 3-hydroxy-4-propionylphenyl-4′-n-alkyloxybenzoates
  作者：L. G. Kuz’mina、I. I. Konstantinov、S. I. Bezzubov

  DOI：10.1134/s0018143916060114

  日期：2016.11

  Features of the molecular structure and crystal packing of the mesogenic compounds 3-hydroxy-4-propionylphenyl esters of 4-n-amyloxy (1), 4-n-hexyloxy (2), 4-n-heptyloxy (3), and 4-n-octyloxybenzoic acid (4) have been analyzed on the basis of X-ray diffraction (XRD) data. Comparison of the results of XRD and DSC studies of these compounds has shown that the crystalline modification studied for each of the compounds is not a precursor to the mesophase. The possibility of mesophase formation from the melt is discussed.