1-(3,5-di-tert-butyl-4-hydroxyphenyl)-2-(3'-tert-butyl-4'-hydroxyphenyl)-ethane

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二苯乙烯类
• 英文名称: 1-(3,5-di-tert-butyl-4-hydroxyphenyl)-2-(3'-tert-butyl-4'-hydroxyphenyl)-ethane
• 英文别名: 1-(4-Hydroxy-3-tert-butylphenyl)-2-[4-hydroxy-3,5-di(tert-butyl)phenyl]ethane；2,6-ditert-butyl-4-[2-(3-tert-butyl-4-hydroxyphenyl)ethyl]phenol
• 化学式: C₂₆H₃₈O₂
• 分子量: 382.587
• InChiKey: XHIXWCRRMDXODV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.4
• 重原子数：
  28
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  40.5
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  2,6-二叔丁基-4-甲基苯酚 以 甲醇 为溶剂， 生成 1-(3,5-di-tert-butyl-4-hydroxyphenyl)-2-(3'-tert-butyl-4'-hydroxyphenyl)-ethane
  参考文献：
  名称：

  3,5-二叔丁基-4-羟基甲苯的新氧化途径：离子喷雾串联质谱和气相色谱/质谱研究

  摘要：

  AbstractThe autoxidation of 3,5‐di‐tert‐butyl‐4‐hydroxytoluene (BHT, 1) in bar soap was investigated with ionspray tandem mass spectrometric and on‐line gas chromatographic/mass spectrometric methods. The oxidation products of BHT were extracted from the bar soap surface, concentrated, and fractionated with open‐column chromatography to remove the impurities. New oxidation products of BHT (BHT phenol‐type dimer 7 and others) were identified with the two mass spectrometric methods. The results suggested that oxidation of BHT in bar soap occurred in a way different from that in the previous studies. In the new pathway, oxidation of BHT first generates an excited state of phenol‐type dimer 4, and then this species decomposes, due to its high energy, to form dimer 7. The mechanism of oxidation is discussed.

  DOI：

  10.1007/s11746-997-0218-6

文献信息

• New oxidation pathway of 3,5-di-tert-butyl-4-hydroxytoluene: An ionspray tandem mass spectrometric and gas chromatographic/mass spectrometric study
  作者：Nan Zhang、Shoji Kawakami、Masato Higaki、Victorio T. Wee

  DOI：10.1007/s11746-997-0218-6

  日期：1997.7

  AbstractThe autoxidation of 3,5‐di‐tert‐butyl‐4‐hydroxytoluene (BHT, 1) in bar soap was investigated with ionspray tandem mass spectrometric and on‐line gas chromatographic/mass spectrometric methods. The oxidation products of BHT were extracted from the bar soap surface, concentrated, and fractionated with open‐column chromatography to remove the impurities. New oxidation products of BHT (BHT phenol‐type dimer 7 and others) were identified with the two mass spectrometric methods. The results suggested that oxidation of BHT in bar soap occurred in a way different from that in the previous studies. In the new pathway, oxidation of BHT first generates an excited state of phenol‐type dimer 4, and then this species decomposes, due to its high energy, to form dimer 7. The mechanism of oxidation is discussed.