2-叔丁基-6-[2-(3-叔丁基-2-羟基-5-甲基苯基)乙炔基]-4-甲基苯酚 | 67364-87-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 2-叔丁基-6-[2-(3-叔丁基-2-羟基-5-甲基苯基)乙炔基]-4-甲基苯酚
• 英文名称: 2,2'-(1,2-ethynediyl)bis[6-(1,1-dimethylethyl)-4-methylphenol]
• 英文别名: 2,2'-(Ethyne-1,2-diyl)bis(6-tert-butyl-4-methylphenol)；2-tert-butyl-6-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)ethynyl]-4-methylphenol
• CAS: 67364-87-8
• 化学式: C₂₄H₃₀O₂
• 分子量: 350.501
• InChiKey: PXDRJLPGIYNCJX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.3
• 重原子数：
  26
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  40.5
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  三异丁基铝 、 2-叔丁基-6-[2-(3-叔丁基-2-羟基-5-甲基苯基)乙炔基]-4-甲基苯酚 以 正戊烷 为溶剂， 以93%的产率得到
  参考文献：
  名称：

  Multidentate Lewis Acids. Synthesis of an Organic Framework Designed To Hold Two Sites of Lewis Acidity in a Convergent Orientation

  摘要：

  Treatment of 2,2'-(1,2-ethynediyl)bis[6-(1,1-dimethylethyl)-4-methylphenol] (2) with 2 equiv of Al(i-Bu)(3) converts the hydroxyl groups into potentially Lewis acidic OAl(i-Bu)(2) groups with a convergent orientation. Their intramolecular interaction produces the novel structure 11, which incorporates an Al2O2 ring that is markedly distorted by constraints imposed by the diphenylacetylene framework. Unlike normal Al2O2 rings, which are planar and have trigonal planar oxygen atoms, the Al2O2 ring of compound 11 is puckered, and its oxygen atoms are distinctly pyramidalized. In addition, the average Al-O bond length in compound 11 (1.913(2) Angstrom) is significantly longer than these found in related dimers of alkylaluminum alkoxides and aryloxides (1.840-1.895 Angstrom).

  DOI：

  10.1021/om9508602

文献信息

• A Complex in Which the Carbonyl Oxygen Atom of a Simple Ketone Accepts Two Intermolecular Hydrogen Bonds
  作者：Okba Saied、Michel Simard、James D. Wuest

  DOI：10.1021/jo9719113

  日期：1998.5.1