Pentamethylphenylacetate | 73396-43-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚酯
• 英文名称: Pentamethylphenylacetate
• 英文别名: 1,2,3,4,5-Pentamethylbenzene acetate；(2,3,4,5,6-pentamethylphenyl) acetate
• CAS: 73396-43-7
• 化学式: C₁₃H₁₈O₂
• 分子量: 206.285
• InChiKey: SFBGZBJYZAKNAC-UHFFFAOYSA-N

物化性质

• 熔点：
  83-85 °C(Solv: water (7732-18-5); ethanol (64-17-5))
• 沸点：
  287.1±9.0 °C(Predicted)
• 密度：
  0.989±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  Pentamethylphenylacetate 在 氟磺酸 、 lead dioxide 作用下， 生成
  参考文献：
  名称：

  Rudenko, A. P., Russian Journal of Organic Chemistry, 1994, vol. 30, # 12, p. 1946 - 1980

  摘要：

  DOI：
• 作为产物：
  描述：

  (1S,2R,4S,6R)-1,2,4,6,7,8-hexamethyl-3-oxatricyclo[4.2.0.02,4]oct-7-en-5-one 以5%的产率得到
  参考文献：
  名称：

  HART H.; CHEN SUN-MAO; LEE SHIN; WARD D. L.; KUNG WEI-JEN HU, J. ORG. CHEM., 1980, 45, NO 11, 2091-2096

  摘要：

  DOI：

文献信息

• Gold(III)-Catalyzed Direct Acetoxylation of Arenes with Iodobenzene Diacetate
  作者：Di Qiu、Zhitong Zheng、Fanyang Mo、Qing Xiao、Yu Tian、Yan Zhang、Jianbo Wang

  DOI：10.1021/ol202075x

  日期：2011.10.7

  AuCl3-catalyzed direct acetoxylation of electron-rich aromatic compounds has been achieved with iodobenzene diacetate as the acetoxylation reagent.

  用碘代苯二乙酸酯作为乙酰氧基化试剂已经实现了AuCl 3催化的富电子芳族化合物的直接乙酰氧基化。
• DINITROXIDE-TYPE BIRADICAL COMPOUNDS OPTIMIZED FOR DYNAMIC NUCLEAR POLARIZATION (DNP)
  申请人：OUARI Olivier

  公开号：US20100249386A1

  公开（公告）日：2010-09-30

  The present invention relates to the field of organic chemistry and in particular to organic free radicals used as polarizing agents in the technique of Dynamic Nuclear Polarization (DNP), which involves transferring the polarization of electron spins to the nuclei of a compound whose Nuclear Magnetic Resonance (NMR) is being observed. It concerns dinitroxide-type biradical polarizing agents characterized by a rigid linkage between the nitroxide units that enables optimal orientation and distance to be maintained between the aminoxyl groups of said nitroxide units. This particular structure enables, at low temperatures and high fields, optimal transfer of polarization and optimal enhancement of NMR/MAS signals of the polarized nuclei of the compound studied.

  本发明涉及有机化学领域，特别是有机自由基作为极化剂在动态核极化（DNP）技术中的应用，该技术涉及将电子自旋的极化转移到正在观察的化合物的核磁共振（NMR）中。它涉及一种二硝基型双自由基极化剂，其特点是硝基单元之间具有刚性连接，使得硝基单元的氨氧基之间的最佳定向和距离得以保持。这种特殊结构在低温和高场下，使得被研究化合物的极化核的极化转移和NMR/MAS信号的最佳增强得以实现。
• Gold-Catalyzed Oxidative Acyloxylation of Arenes
  作者：Alexandre Pradal、Patrick Y. Toullec、Véronique Michelet

  DOI：10.1021/ol202577c

  日期：2011.11.18

  A variety of nonactivated hindered aromatic rings are acyloxylated (22 examples, up to 83% yield) in the presence of PPh3AuCl as the catalyst and di(acetoxy)iodobenzene as the oxidant. The reaction proceeds at 110 degrees C in an acid media and allows the formation of both hindered acetoxy and acyloxy derivatives. This methodology nicely complements the Pd-catalyzed arene acyloxylation reaction, which is not operating on hindered substrates and allows the Au-catalyzed unprecedented acyloxylation reaction of arenes, implying various carboxylic acids.
• Structure–activity comparison in palladium–N–heterocyclic carbene (NHC) catalyzed arene C H activation- functionalization
  作者：Moumita Mondal、Joyanta Choudhury

  DOI：10.1016/j.molcata.2016.06.027

  日期：2017.1

  A simple and efficient C-H activation catalyst was identified through a model structure-activity screening applied to a noncooperative, nonsymmetric bimetallic palladium(II)-N-heterocyclic carbene complex. Mechanistic studies based on kinetics and DOSY NMR spectroscopy provided the origin of the higher efficiency of the identified catalyst. (C) 2016 Elsevier B.V. All rights reserved.
• Photorearrangements of epoxy ketones. Epoxides of hexamethylbicyclo[3.2.0]hepta-2,5-dienone, a valence tautomer of hexamethyltropone
  作者：Harold Hart、Sun-Mao Chen、Shin Lee、Donald L. Ward、Wei-Jen Hu Kung

  DOI：10.1021/jo01299a012

  日期：1980.5