1-甲基-1-(对甲苯基)乙酸乙酯 | 5062-38-4

• 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: 1-甲基-1-(对甲苯基)乙酸乙酯
• 英文名称: 1-methyl-1-(p-tolyl)ethyl acetate
• 英文别名: p-cymenyl acetate；1-(4-Methylphenyl)-1-methylethyl-acetat；p-Cymen-8-ol, acetate；2-(4-methylphenyl)propan-2-yl acetate
• CAS: 5062-38-4
• 化学式: C₁₂H₁₆O₂
• 分子量: 192.258
• InChiKey: LQHSKMQTMCTISH-UHFFFAOYSA-N

物化性质

• 沸点：
  130-132 °C(Press: 12 Torr)
• 密度：
  0.999±0.06 g/cm3(Predicted)
• 保留指数：
  1323;1323

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  14
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  三甲基苯甲醇 以47%的产率得到
  参考文献：
  名称：

  GALLOWAY, N.;DENT, B. R.;HALTON, B., AUSTRAL. J. CHEM., 1983, 36, N 3, 593-599

  摘要：

  DOI：

文献信息

• To Rebound or...Rebound? Evidence for the “Alternative Rebound” Mechanism in C–H Oxidations by the Systems Nonheme Mn Complex/H₂O₂/Carboxylic Acid
  作者：Roman V. Ottenbacher、Anna A. Bryliakova、Mikhail V. Shashkov、Evgenii P. Talsi、Konstantin P. Bryliakov

  DOI：10.1021/acscatal.1c00811

  日期：2021.5.7

  functional theory calculations provide evidence in favor of the rate-limiting benzylic H atom abstraction by the high-spin (S = 1) [LMnV(O)OAc]2+ active species followed by competitive OH/OC(O)R rebound. This mechanism has been unprecedented for C–H oxidations catalyzed by bioinspired Mn complexes. The trends governing the alcohol/ester ratios have been rationalized in terms of steric properties of the catalyst

  在这项工作中，已经表明，通过生物启发的催化剂体系Mn氨基吡啶配合物/ H 2 O 2 /羧酸在乙腈中的脂肪族CH氧化主要提供了相应的醇和酯的混合物。对于在氨基吡啶核上带有给电子基团的催化剂而言，醇/酯比较高。同位素标记研究表明，醇的氧原子源自H 2 O 2分子，而酯氧仅来自酸。在乙酸存在下氧化乙苯可得到对映异构体富集的1-苯基乙醇和乙酸1-苯基酯，具有对映异构体选择性和绝对手性相同的征兆。实验数据和密度泛函理论计算为高速率（S = 1）[LMn V（O）OAc] 2+活性物质接着是竞争性OH / OC（O ）提倡限速苄基H原子的提取提供了证据。R反弹。这种机制对于由生物启发的Mn络合物催化的CH–H氧化是前所未有的。就催化剂，酸和底物的空间性质而言，控制醇/酯比的趋势已经合理化。
• Mechanism of Selective C–H Hydroxylation Mediated by Manganese Aminopyridine Enzyme Models
  作者：Roman V. Ottenbacher、Evgenii P. Talsi、Konstantin P. Bryliakov

  DOI：10.1021/cs5013206

  日期：2015.1.2

  oxidation of aliphatic C–H groups with H2O2 in the presence of aminopyridine Mn complexes, modeling the reactivities of natural oxygenases of the cytochrome P450 superfamily, has been examined. The oxygenation of C–H groups proceeds via hydrogen atom abstraction by the electrophilic metal site; the logarithm of C–H oxidation rates correlates linearly with bond dissociation energies for homolytic C–H bond

  已经研究了在氨基吡啶Mn配合物的存在下用H 2 O 2选择性氧化脂肪族CHH基团的机理，模拟了细胞色素P450超家族天然加氧酶的反应性。C–H基团的氧合作用是通过亲电金属位点夺取氢原子来进行的；C–H氧化速率的对数与均解C–H键断裂的键解离能成线性关系。哈米特相关性和立体定向性研究反映了短寿命的电子缺陷自由基中间体的形成。同位素标记研究证实了从添加的H 2 18中引入了18 OO，因此至今仍缺乏氧锰（V）介导的氧化机制的证据。
• Galloway, Neil; Dent, Barry R.; Halton, Brian, Australian Journal of Chemistry, 1983, vol. 36, # 3, p. 593 - 599
  作者：Galloway, Neil、Dent, Barry R.、Halton, Brian

  DOI：——

  日期：——
• PROCESS FOR MAKING TERPENE ESTERS
  申请人：Millennium Specialty Chemicals, Inc.

  公开号：EP2094639A2

  公开（公告）日：2009-09-02
• SILICON-CONTAINING CONDENSATE, COMPOSITION FOR FORMING A SILICON-CONTAINING RESIST UNDER LAYER FILM, AND PATTERNING PROCESS
  申请人：SHIN-ETSU CHEMICAL CO., LTD.

  公开号：US20170154766A1

  公开（公告）日：2017-06-01

  The present invention provides a silicon-containing condensate comprising one or more repeating units selected from a repeating unit shown by the following general formula (A1), a repeating unit shown by the following general formula (A2), and a repeating unit shown by the following general formula (A3), wherein R 1 represents a group shown by the following general formula (A-1) or (A-2); R 2 and R 3 each independently represent the same group as R 1 , a hydrogen atom, or a monovalent organic group having 1 to 30 carbon atoms other than R 1 . There can be provided a silicon-containing condensate to give a composition for forming a silicon-containing resist under layer film which can form a resist under layer film with good adhesiveness to any resist pattern, whether the pattern is formed by negative development or positive development.