1-[4-[4-[6-[3-Hydroxy-2-(hydroxymethyl)-2-methylpropoxy]hexoxy]phenyl]phenyl]octan-1-one | 591218-85-8

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1-[4-[4-[6-[3-Hydroxy-2-(hydroxymethyl)-2-methylpropoxy]hexoxy]phenyl]phenyl]octan-1-one
• 英文别名: 1-[4-[4-[6-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]hexoxy]phenyl]phenyl]octan-1-one
• CAS: 591218-85-8
• 化学式: C₃₁H₄₆O₅
• 分子量: 498.703
• InChiKey: UMONROBDRIBUBY-UHFFFAOYSA-N

物化性质

• 沸点：
  657.2±55.0 °C(Predicted)
• 密度：
  1.048±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  6.8
• 重原子数：
  36
• 可旋转键数：
  20
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.58
• 拓扑面积：
  76
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  异氰酸苯酯 、 1-[4-[4-[6-[3-Hydroxy-2-(hydroxymethyl)-2-methylpropoxy]hexoxy]phenyl]phenyl]octan-1-one 以 甲苯 为溶剂， 反应 1.0h， 生成 [2-methyl-2-[6-[4-(4-octanoylphenyl)phenoxy]hexoxymethyl]-3-(phenylcarbamoyloxy)propyl] N-phenylcarbamate
  参考文献：
  名称：

  Thermal Properties of Liquid-Crystalline Diols and Corresponding Bis-Urethanes with Mesogenic Groups of Various Structures in Side Chains

  摘要：

  The liquid-crystalline diols with mesogenic groups of different structures were synthetized and their temperature behavior and existence of mesophases were determined. These compounds were also reacted with phenylisocyanate to form bis-urethanes at the ratio of reactive groups [OH]/[NCO] = 1/1. The changes of phase transition temperatures due to the change of H-O-H to H-N-H interactions have been investigated. Generally, the introduction of a phenylurethane group into the molecule suppresses the occurence of mesophases; in the case of simple mesogens the mesophases disappear completely. Stiff substituents bound to mesogen as end groups (such as the phenyl group, alkoxy group, etc.) stabilize the mesophases to such a degree that the negative influence of urethane group is compensated and the LC properties are recovered.

  DOI：

  10.1080/15421400390193954
• 作为产物：
  描述：

  1,1,1-三(羟甲基)乙烷 在 盐酸 、 乙醇 、 硫酸 、 sodium 、 potassium carbonate 、 potassium iodide 、 calcium chloride 作用下， 以 1,4-二氧六环 、 丙酮 、 xylene 为溶剂， 反应 22.0h， 生成 1-[4-[4-[6-[3-Hydroxy-2-(hydroxymethyl)-2-methylpropoxy]hexoxy]phenyl]phenyl]octan-1-one
  参考文献：
  名称：

  Thermal Properties of Liquid-Crystalline Diols and Corresponding Bis-Urethanes with Mesogenic Groups of Various Structures in Side Chains

  摘要：

  The liquid-crystalline diols with mesogenic groups of different structures were synthetized and their temperature behavior and existence of mesophases were determined. These compounds were also reacted with phenylisocyanate to form bis-urethanes at the ratio of reactive groups [OH]/[NCO] = 1/1. The changes of phase transition temperatures due to the change of H-O-H to H-N-H interactions have been investigated. Generally, the introduction of a phenylurethane group into the molecule suppresses the occurence of mesophases; in the case of simple mesogens the mesophases disappear completely. Stiff substituents bound to mesogen as end groups (such as the phenyl group, alkoxy group, etc.) stabilize the mesophases to such a degree that the negative influence of urethane group is compensated and the LC properties are recovered.

  DOI：

  10.1080/15421400390193954

文献信息

• Thermal Properties of Liquid-Crystalline Diols and Corresponding Bis-Urethanes with Mesogenic Groups of Various Structures in Side Chains
  作者：M. Kašpar、V. Hamplová、V. Novotná、M. Studenovský、M. Ilavský

  DOI：10.1080/15421400390193954

  日期：2003.1.1

  The liquid-crystalline diols with mesogenic groups of different structures were synthetized and their temperature behavior and existence of mesophases were determined. These compounds were also reacted with phenylisocyanate to form bis-urethanes at the ratio of reactive groups [OH]/[NCO] = 1/1. The changes of phase transition temperatures due to the change of H-O-H to H-N-H interactions have been investigated. Generally, the introduction of a phenylurethane group into the molecule suppresses the occurence of mesophases; in the case of simple mesogens the mesophases disappear completely. Stiff substituents bound to mesogen as end groups (such as the phenyl group, alkoxy group, etc.) stabilize the mesophases to such a degree that the negative influence of urethane group is compensated and the LC properties are recovered.