2-Hydroxy-2-tert.-butylperoxy-propionsaeure | 21961-51-3

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: 2-Hydroxy-2-tert.-butylperoxy-propionsaeure
• CAS: 21961-51-3
• 化学式: C₇H₁₄O₅
• 分子量: 178.185
• InChiKey: ZATBPRLFZNNGLX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.53
• 重原子数：
  12.0
• 可旋转键数：
  3.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.86
• 拓扑面积：
  75.99
• 氢给体数：
  2.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  titanium(IV) oxide bis(2,4-pentanedionate) 、 2-Hydroxy-2-tert.-butylperoxy-propionsaeure 以 苯 为溶剂， 生成
  参考文献：
  名称：

  Formation, solution structure and reactivity of alkylperoxo complexes of titanium

  摘要：

  A detailed in situ C-13 and H-1 NMR spectroscopic characterization of the following families of alkylperoxo complexes of titanium is presented: Ti(eta(2)-OOtBu)(n) (OiPr)(4-n), where n = 1-4; binuclear complexes [(iPrO)(3)Ti(mu-OiPr)(2)Ti(OiPr)(2)(eta(2)-OOtBu)] and [(eta(2)-OOtBu)(iPrO)(2)Ti(mu-OiPr)(2)Ti(OiPr)(2)(eta(2)-OOtBu)]; complexes with beta-diketonato ligands: Ti(LL)(2)(OEt)(eta(2)-OOtBu), Ti(LL)(2)(Oipr)(eta(2)-OOtBu), Ti(LL)(2) (eta(2)-OOtBu)(2), Ti(LL)(2)(OtBu)(eta(1)-OOtBu), where HLL = acetylacetone, dipivaloylmethane. These alkylperoxo complexes could not be isolated due to their instability and were studied in situ at low temperatures. Whereas the side-on (eta(2)) coordination mode of tert-butylperoxo ligand is generally preferable, the end-on (eta(1)) coordination caused by spatial hindrance from surrounding bulky ligands is found in two cases. The quantitative data on the reactivity of alkylperoxo complexes found towards sulfides and alkenes were obtained. The system TiO(acac)(2)/tBuOOH in C6H6 was reinvestigated using C-13 and H-1 NMR spectroscopy. The structure of the complex Ti(acac)(2){CH3C(O)(OOtBu)COO} actually formed in this system was elucidated. Four types of titanium(IV) alkylperoxo complexes were detected in the Sharpless-Katsuki catalytic system using C-13 NMR spectroscopy. (C) 2003 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s1381-1169(03)00039-6
• 作为产物：
  描述：

  叔丁基过氧化氢 、 丙酮酸 在 硫酸 作用下， 以 二氯甲烷 为溶剂， 生成 2-Hydroxy-2-tert.-butylperoxy-propionsaeure
  参考文献：
  名称：

  含有官能团的有机过氧化物。第三部分 过氧化氢和氢过氧化叔丁基与4-氧戊酸的反应

  摘要：

  γ -Hydroperoxy-和γ -t丁基过氧γ戊内酯已准备，其结构建立。发现叔丁基氢过氧化物与乙酰乙酸的反应得到过缩醛。与丙酮酸的类似反应得到半缩醛。描述了后者和γ -t-丁氧基-γ-戊内酯的分解。

  DOI：

  10.1039/j39680002986