2-庚基苯酚 | 5284-22-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 中文名称: 2-庚基苯酚
• 中文别名: 正十六烷
• 英文名称: 2-heptylphenol
• 英文别名: ortho-heptylphenol
• CAS: 5284-22-0
• 化学式: C₁₃H₂₀O
• 分子量: 192.301
• InChiKey: FIWYWGLEPWBBQU-UHFFFAOYSA-N

物化性质

• 熔点：
  24°C (estimate)
• 沸点：
  271.24°C (estimate)
• 密度：
  0.9402 (estimate)
• LogP：
  5.019 (est)

计算性质

• 辛醇/水分配系数(LogP)：
  5.1
• 重原子数：
  14
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  20.2
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  2-庚基苯酚 在 二氯双(三邻甲苯膦)合钯(II) 、 四丁基溴化铵 、 sodium hydride 、 sodium carbonate 、 potassium carbonate 、 三(邻甲基苯基)磷 作用下， 以 四氢呋喃 、 二氯甲烷 、 氯仿 、 水 、 丙酮 为溶剂， 反应 3.0h， 生成 ethyl 2-(1,1'-biphenyl-3-n-heptyl-4'-[2-(dimethylamino)ethoxy]-4-oxy) acetate
  参考文献：
  名称：

  4,4′-Unsymmetrically substituted 3,3′-biphenyl alpha helical proteomimetics as potential coactivator binding inhibitors

  摘要：

  A series of unsymmetrically substituted biphenyl compounds was designed as alpha helical proteomimetics with the aim of inhibiting the binding of coactivator proteins to the nuclear hormone receptor coactivator binding domain. These compounds were synthesized in good overall yields in seven steps starting from 2-bromoanisole. The final products were evaluated using cotransfection reporter gene assays and mammalian two-hybrid competitive inhibition assays to demonstrate their effectiveness as competitive binding inhibitors. The results from this study indicate that these proteomimetics possess the ability to inhibit coactivator-receptor interactions, but via a mixed mode of inhibition. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2013.10.051
• 作为产物：
  描述：

  1-庚基-2-甲氧基苯 在 三溴化硼 作用下， 以 氯仿 为溶剂， 生成 2-庚基苯酚
  参考文献：
  名称：

  电离的烷基酚和烷基茴香醚的裂解反应中的“元效应”。

  摘要：

  从离子化的邻位，间位和对位RC（6）H（4）OH和RC（6）H（4）OCH（3）的苄基裂解（简单键裂[SBF]）与逆烯重排（RER）之间的竞争（R = nC（3）H（7），nC（4）H（9），nC（5）H（11），nC（7）H（15），nC（9）H（19），nC（ 15）检查H（31））。观察到，SBF / RER比受芳环上取代基的位置显着影响。通常，在间位被烷基取代的苯酚和茴香醚比其邻位和对位同源物导致更丰富的亚甲基-2,4-环己二烯阳离子（RER片段化）。基于两个反应通道的能量和动力学来解释这种“元效应”。量子化学计算已用于提供与这两种裂解途径相关的热化学估计。G3B3计算表明，间位上的羟基或甲氧基会破坏SBF的稳定性并稳定RER产物离子。SBF / RER强度比的建模已假设两个片段化过程均具有两个单一反应速率，并在邻位，间位和对位丁基苯酚的情况下，在统计RRKM形式中进行了计算。清楚

  DOI：

  10.1002/jms.2977

文献信息

• Dearomatization‐Rearomatization Strategy for <i>ortho</i> ‐Selective Alkylation of Phenols with Primary Alcohols
  作者：Jianjin Yu、Chao‐Jun Li、Huiying Zeng

  DOI：10.1002/anie.202010845

  日期：2021.2.19

  the synthesis of site‐specifically substituted phenols is challenging, and thus the development of new methods for this purpose would be highly desirable. Reported here is a protocol for palladium‐catalyzed ortho‐selective alkylation reactions of phenols with primary alcohols by a dearomatization‐rearomatization strategy, with water as the sole by‐product. Various substituted phenols and primary alcohols

  苯酚是从药物到聚合物的各种工业化学品的常见前体和核心结构。但是，定点取代的苯酚的合成具有挑战性，因此非常需要为此目的开发新方法。此处报道的是通过脱芳香化-再芳香化策略，以水为唯一副产物，进行苯酚与伯醇的钯催化邻位选择性烷基化反应的方案。各种取代的苯酚和伯醇均符合标准反应条件。还研究了这种转化的详细机制。
• ISOCYANATE PRODUCTION PROCESS
  申请人：Shinohata Masaaki

  公开号：US20110092731A1

  公开（公告）日：2011-04-21

  An object of the present invention is to provide a process that enables isocyanate to be produced stably over a long period of time and at high yield without encountering problems of the prior art during production of isocyanate without using phosgene. The present invention discloses a process for producing an isocyanate by subjecting a carbamic acid ester to a thermal decomposition reaction, including the steps of: recovering a low boiling point component in a form of a gaseous phase component from a thermal decomposition reaction vessel in which the thermal decomposition reaction is carried out; recovering a liquid phase component containing a carbamic acid ester from a bottom of the thermal decomposition reaction vessel; and supplying all or a portion of the liquid phase component to an upper portion of the thermal decomposition reaction vessel.

  本发明的一个目的是提供一种能够在长时间内稳定地高产且不使用光气的情况下生产异氰酸酯的方法，而不会遇到先前生产异氰酸酯时的问题。本发明公开了一种通过将氨基甲酸酯经受热分解反应来生产异氰酸酯的方法，包括以下步骤：从进行热分解反应的反应釜中回收形成气相组分的低沸点组分；从热分解反应釜底部回收含有氨基甲酸酯的液相组分；并将全部或部分液相组分供给至热分解反应釜的上部。
• PROCESS FOR PRODUCING ISOCYANATES USING DIARYL CARBONATE
  申请人：Shinohata Masaaki

  公开号：US20110054211A1

  公开（公告）日：2011-03-03

  An object of the present invention is to provide a process that enables isocyanate to be produced stably over a long period of time and at high yield without encountering problems of the prior art during production of isocyanate without using phosgene. The present invention provides an isocyanate production process including the steps of: obtaining a reaction mixture containing an aryl carbamate having an aryl group originating in a diaryl carbonate, an aromatic hydroxy compound originating in a diaryl carbonate, and a diaryl carbonate, by reacting a diaryl carbonate and an amine compound in the presence of a reaction solvent in the form of an aromatic hydroxy compound; transferring the reaction mixture to a thermal decomposition reaction vessel; and obtaining isocyanate by applying the aryl carbamate to a thermal decomposition reaction, wherein the reaction vessel in which the reaction between the diaryl carbonate and the amine compound is carried out and the thermal decomposition reaction vessel for the aryl carbamate are different.

  本发明的一个目的是提供一种能够在生产异氰酸酯时在长时间内稳定地且高产率地生产异氰酸酯的方法，而不使用光气时遇到先前技术问题的方法。本发明提供了一种异氰酸酯生产方法，包括以下步骤：通过在反应溶剂形式的芳香羟基化合物存在下，通过反应二芳基碳酸酯和胺化合物得到含有源自二芳基碳酸酯的芳基碳酸酯、源自二芳基碳酸酯的芳香羟基化合物和二芳基碳酸酯的反应混合物；将反应混合物转移至热分解反应容器；通过将芳基碳酸酯应用于热分解反应来获得异氰酸酯，其中进行二芳基碳酸酯和胺化合物之间的反应的反应容器和用于芳基碳酸酯的热分解反应的反应容器是不同的。
• Metal cation-exchanged montmorillonite (Mn+-mont)-catalysed aromatic alkylation with aldehydes and ketones
  作者：Jun-ichi Tateiwa、Ei Hayama、Takahiro Nishimura、Sakae Uemura

  DOI：10.1039/a701744h

  日期：——

  The alkylation of aromatic compounds with aldehydes and ketones in the presence of a variety of metal cation-exchanged montmorillonites (Mn+-mont; Mn+ = Zr4+, Al3+, Fe3+, Zn2+, H+, Na+) has been investigated. Al3+- and Zr4+-Monts are revealed to be effective as catalysts, while no reaction takes place with Na+-mont. Al3+-Mont-catalysed alkylation of phenol with several aldehydes produces mainly or almost solely the corresponding gem-bis(hydroxyphenyl)alkanes (bisphenols) in good yields, while that with several ketones affords selectively the corresponding alkylphenols in moderate to good yields. The alkylation always occurs at the carbonyl carbon without any skeletal rearrangement and the kind of products depends much on the steric hindrance of an electrophilic intermediary carbocation. The alkylation of anisole, veratrole and p-cresol proceeds well, while that of toluene, benzene, chlorobenzene and nitrobenzene scarcely occurs.

  在各种金属阳离子交换的蒙脱石（Mn+-mont；Mn+ = Zr4+、Al3+、Fe3+、Zn2+、H+、Na+）存在下，研究了芳香化合物与醛和酮的烷基化反应。发现Al3+和Zr4+蒙脱石是有效的催化剂，而Na+蒙脱石则不发生反应。由Al3+蒙脱石催化的苯酚与几种醛的烷基化反应主要或几乎只生成了相应的双（羟苯基）烷烃（双酚），产率良好；而与几种酮的烷基化反应则选择性地生成了相应的烷基苯酚，产率适中至良好。烷基化总是发生在羰基碳上，没有骨架重排，产物的类型很大程度上取决于亲电中间体的碳正离子的空间位阻。茴香醚、邻苯二甲醚和对甲酚的烷基化反应良好进行，而甲苯、苯、氯苯和硝基苯的烷基化反应几乎不发生。
• FUNCTIONALIZED MONOMERS AND POLYMERS
  申请人：DiBiase Stephen Augustine

  公开号：US20120245063A1

  公开（公告）日：2012-09-27

  This invention relates to a composition, comprising: an unsaturated functionalized monomer of from about 5 to about 30 carbon atoms, which is: (a) polymerized to form a functionalized polymer; (b) copolymerized with a comonomer to form a functionalized copolymer; or (c) reacted with an enophilic reagent to form a polyfunctionalized monomer. The polyfunctionalized monomer may be polymerized to form a polyfunctionalized polymer which may be further reacted with one or more additional reagents. The invention relates to lubricants, functional fluids, fuels, dispersants, detergents and polymeric resins.

  这项发明涉及一种组合物，包括：一个由约5至约30个碳原子的不饱和官能化单体组成，该单体：(a)聚合形成官能化聚合物；(b)与共聚单体共聚形成官能化共聚物；或(c)与亲亚烯试剂反应形成多官能单体。多官能单体可以聚合形成多官能聚合物，该聚合物可以进一步与一个或多个额外试剂反应。该发明涉及润滑剂、功能流体、燃料、分散剂、清洁剂和聚合树脂。