2,6-双[(5-叔丁基-2-羟基苯基)甲基]-4-甲基苯酚 | 161775-67-3

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二芳基庚烷
• 中文名称: 2,6-双[(5-叔丁基-2-羟基苯基)甲基]-4-甲基苯酚
• 英文名称: 4-methyl-bis-(2-hydroxy-5-tert-butylbenzyl)phenol
• 英文别名: Phenol, 2,6-bis[[5-(1,1-dimethylethyl)-2-hydroxyphenyl]methyl]-4-methyl-；2,6-bis[(5-tert-butyl-2-hydroxyphenyl)methyl]-4-methylphenol
• CAS: 161775-67-3
• 化学式: C₂₉H₃₆O₃
• 分子量: 432.603
• InChiKey: OVWMTNNMNKKBBD-UHFFFAOYSA-N

物化性质

• 沸点：
  570.1±45.0 °C(Predicted)
• 密度：
  1.100±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  8.4
• 重原子数：
  32
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  60.7
• 氢给体数：
  3
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2,6-双[(5-叔丁基-2-羟基苯基)甲基]-4-甲基苯酚 在 三氯化铝 、 苯酚 作用下， 以 甲苯 、 xylene 为溶剂， 反应 24.0h， 生成 5,17,29-trimethyl-31,32,33,34,35-pentahydroxycalix[5]arene
  参考文献：
  名称：

  Synthesis and binding behavior of an artificial receptor based on “upper rim” functionalized calix[5]arene

  摘要：

  A new calix[5]arene possessing two benzoic acid moieties was synthesized as an artificial receptor and its ability of binding to a variety of amine guests was investigated. The structures of the complexes with the amines were proposed by the molecular mechanics calculation using MacroModel V. 4.0. (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(98)00750-9
• 作为产物：
  描述：

  2-羟基-5-甲基间苯二甲醇 、 4-叔丁基苯酚 在 对甲苯磺酸 作用下， 以 苯 为溶剂， 反应 20.0h， 以92%的产率得到2,6-双[(5-叔丁基-2-羟基苯基)甲基]-4-甲基苯酚
  参考文献：
  名称：

  Facile Synthesis of Calix[5]arenes with Three Different Upper Rim Substituents

  摘要：

  通过“3+2”碎裂缩合反应合成了四种杯[5]芳烃，它们在杯的上缘具有三种不同的取代基。将等摩尔的p-取代苯酚三聚体（BCB）和2,2’-双羟甲基p-取代苯酚二聚体（AA）在二甲苯中回流3.5天，得到分离产率为27-32%的杯[5]芳烃5a-d。通过元素分析和1H NMR/13C NMR光谱确定了杯[5]芳烃的结构。

  DOI：

  10.1055/s-1996-4391

文献信息

• Facile synthesis of calix[4]arenes in ABAC type upper rim substitution
  作者：Kwanghyun No、Jong Eun Kim、Kyoung Mee Kwon

  DOI：10.1016/0040-4039(95)01820-8

  日期：1995.11

  Calix[4]arenes with three different substituents in ABAC pattern at the upper rim of calix are synthesized by '3 + 1' fragmentation condensation reaction between trimer of p-substituted phenol (ABA) and 2.6-bishydroxymethylated p-substituted phenol (C).

  通过在对位取代苯酚（ABA）的三聚体和2.6-双羟甲基化对位取代苯酚（C）的'3 +1'片段缩合反应合成杯中杯上部边缘ABAC模式中具有三个不同取代基的杯杯[4]芳烃。
• Facile Synthesis of Calix[5]arenes with Three Different Upper Rim Substituents
  作者：Kwanghyun No、Kyoung Mee Kwon

  DOI：10.1055/s-1996-4391

  日期：1996.11

  Four calix[5]arenes, which have three different substituents at the upper rim of calix, are synthesized by the ‘3+2’ fragmentation condensation reaction. An equimolar mixture of p-substituted phenol trimer (BCB) and 2,2’-bishydroxymethyl p-substituted phenol dimer (AA) was refluxed for 3.5 days in xylene to produce calix[5]arenes 5a-d in 27-32% isolated yield. The structure of the calix[5]arenes was established by elemental analysis and 1H NMR/13C NMR spectroscopy.

  通过“3+2”碎裂缩合反应合成了四种杯[5]芳烃，它们在杯的上缘具有三种不同的取代基。将等摩尔的p-取代苯酚三聚体（BCB）和2,2’-双羟甲基p-取代苯酚二聚体（AA）在二甲苯中回流3.5天，得到分离产率为27-32%的杯[5]芳烃5a-d。通过元素分析和1H NMR/13C NMR光谱确定了杯[5]芳烃的结构。
• THE REACTION OF HEXAALKYLPHOSPHOROUS TRIAMIDES WITH OLIGOPHENOLS
  作者：Dirk Weber、Wolf D. Habicher、E. E. Nifantev、A. T. Teleshev、A. A. Zhdanov、V. K. Belsky

  DOI：10.1080/10426509908037029

  日期：1999.1.1

  stencal hindered compounds 2a-f up to 315°C leads to the corresponding bicyclic phosphites 3a-d while the non-hindered phosphocins 2g-i react in refluxing xylene to give phosphites 3e-g. The phosphocin 2i formed another phosphocin 2i* during heating to 90°C in THF by “wandering” of the phosphorus moiety. The bicyclic phosphites 3h and 3i were prepared starting from tetraphenol 1h and pentaphenol 1i

  摘要 六烷基磷三酰胺在与低聚苯酚 1a-i 的反应中以良好的产率形成 6-二烷基氨基-12H-二苯并[dg] [1,3,2] 二氧杂磷酸酯 2a-i。将 stencal 受阻化合物 2a-f 加热至 315°C 会产生相应的双环亚磷酸酯 3a-d，而非受阻磷酸酯 2g-i 在回流的二甲苯中反应生成亚磷酸酯 3e-g。在 THF 中加热至 90°C 期间，通过磷部分的“游动”，磷酸素 2i 形成了另一种磷酸素 2i*。双环亚磷酸酯3h和3i是由四苯酚1h和五苯酚1i与六乙基三酰胺在回流二甲苯中反应制备的。二磷酸化的三苯酚 4 和四苯酚 5 在相应的苯酚与 2 eq. 的反应中形成。六烷基磷三酰胺。
• Synthesis of a New Receptor Based on “Upper Rim” Functionalized Calix[5]arene
  作者：T Haino

  DOI：10.1016/00404-0399(50)1130a-

  日期：1995.8.7

  A new carix[5]arene possessing two benzoic acid moieties was synthesized as an artificial receptor, and its ability of binding for imidazole was investigated. The carix[5]arene forms a cone shaped cavity, in which two imidazolium ions were included. The structure of the complex with two imidazolium ions was proposed by using Monte-Carlo-AMBER* simulation in Macro Model V. 4.0.
• Synthesis and binding behavior of an artificial receptor based on “upper rim” functionalized calix[5]arene
  作者：Takeharu Haino、Kazumi Matsumura、Tetsuya Harano、Kaori Yamada、Yoshikazu Saijyo、Yoshimasa Fukazawa

  DOI：10.1016/s0040-4020(98)00750-9

  日期：1998.10

  A new calix[5]arene possessing two benzoic acid moieties was synthesized as an artificial receptor and its ability of binding to a variety of amine guests was investigated. The structures of the complexes with the amines were proposed by the molecular mechanics calculation using MacroModel V. 4.0. (C) 1998 Elsevier Science Ltd. All rights reserved.