1-(3,4,5-Tris-decyloxy-phenyl)-hexane-1,3,5-trione | 158921-32-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1-(3,4,5-Tris-decyloxy-phenyl)-hexane-1,3,5-trione
• CAS: 158921-32-5
• 化学式: C₄₂H₇₂O₆
• 分子量: 673.03
• InChiKey: KUNRUWRYFQSFRV-UHFFFAOYSA-N

物化性质

• 沸点：
  719.8±55.0 °C(predicted)
• 密度：
  0.962±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  12.37
• 重原子数：
  48.0
• 可旋转键数：
  35.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.79
• 拓扑面积：
  78.9
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  copper(II) acetate monohydrate 、 1-(3,4,5-Tris-decyloxy-phenyl)-hexane-1,3,5-trione 以 乙醇 、 氯仿 为溶剂， 以95%的产率得到{Cu₂((CH₃(CH₂)9O)3C₆H₂C(O)CHC(O)CHC(O)CH₃)2}
  参考文献：
  名称：

  Discotic bimetallomesogens: building blocks for the formation of new columnar arrangements of transition metals

  摘要：

  DOI：

  10.1021/ja00046a072
• 作为产物：
  描述：

  癸基溴 在 sodium hydride 、 potassium carbonate 作用下， 以 乙二醇二甲醚 、 乙腈 为溶剂， 反应 96.0h， 生成 1-(3,4,5-Tris-decyloxy-phenyl)-hexane-1,3,5-trione
  参考文献：
  名称：

  Discotic bimetallomesogens: building blocks for the formation of new columnar arrangements of transition metals

  摘要：

  DOI：

  10.1021/ja00046a072

文献信息

• Room temperature mesogens formed by H-bonded Schiff-bases α,β,γ-triketonates
  作者：Hsiu-Ming Kuo、Hsiao-Wen Cheng、Hwo-Shuenn Sheu、Chung K. Lai

  DOI：10.1016/j.tet.2013.04.120

  日期：2013.7

  Three new series of Schiff bases 1a-c derived from alpha,beta,gamma-triketones 2a-c were synthesized and their mesomorphic properties investigated by polarizing optical microscope, differential scanning calorimetry, and powder X-ray diffraction. These Schiff bases were obtained by condensations of alpha,beta,gamma-triketones and 3-amino-1-propanol in refluxing absolute ethanol. All compounds were characterized and identified by H-1 and C-13 NMR spectroscopy. Both series of compounds 1a and 1c formed kinetically unstable monotropic behavior. Compounds 1a, 1c showed smectic A or/and C mesophases, in contrast compounds 1b exhibited rectangular columnar phases. The phases were confirmed by variable-temperature powder X-ray diffractions. The formation of mesophases in 1a-c was probably induced by intermolecular H-bonds, which was consistent with XRD data. Removal of -OH group in compound 1d led to the crystal phase. Some of these Schiff bases were in fact room temperature over a wide range of temperatures. (C) 2013 Elsevier Ltd. All rights reserved.