2-(1-甲基戊基)苯酚 | 26449-33-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 中文名称: 2-(1-甲基戊基)苯酚
• 英文名称: 2-(1-methylpentyl)phenol
• 英文别名: o-2-hexylphenol；2-Hexan-2-ylphenol
• CAS: 26449-33-2
• 化学式: C₁₂H₁₈O
• 分子量: 178.274
• InChiKey: FNIMGPUBQOHMLJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  13
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 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-(1-甲基戊基)苯酚 在 Al(Hal)3 作用下， 反应 5.0h， 生成 4-(1-甲基戊基)苯酚
  参考文献：
  名称：

  （仲烷基）苯酚和环己基苯酚异构化的平衡

  摘要：

  已经在很宽的温度范围内在液相中研究了一系列烷基酚的异构化和烷基转移的平衡。对于仲丁基-、-戊基-、-己基-和环己基-苯酚以及二-（仲-丁基）苯酚，研究了与苯核上取代基置换相关的异构化平衡。对于氧苯基-戊烷、-己烷、-辛烷和-癸烷，研究了与烷基链中氧苯基的置换相关的位置异构化的平衡。研究了二和三（仲丁基）苯酚的烷基转移。为所有研究的反应找到了 ΔrHmo 和 ΔrSmo 的值。对反应的热力学量进行了分析。计算了气态异丙基苯酚 (ipp) 的形成焓。ΔmHmo(kJ·mol-1) 的值在 298.15 K 处发现：o-ipp，-(175.3±2.4)；p-ipp, -(175·3±2.4); m-ipp, -(175.3±2.4); 2,4-di-ipp, -(254.1±2.8); 2,5-di-ipp, -(254.1±2.8); 2,6-di-ipp, -(254.1±2.8); 3,5-di-ipp，-(254

  DOI：

  10.1016/0021-9614(89)90139-0
• 作为产物：
  描述：

  4-(1-甲基戊基)苯酚 在 Al(Hal)3 作用下， 反应 5.0h， 生成 2-(1-甲基戊基)苯酚
  参考文献：
  名称：

  （仲烷基）苯酚和环己基苯酚异构化的平衡

  摘要：

  已经在很宽的温度范围内在液相中研究了一系列烷基酚的异构化和烷基转移的平衡。对于仲丁基-、-戊基-、-己基-和环己基-苯酚以及二-（仲-丁基）苯酚，研究了与苯核上取代基置换相关的异构化平衡。对于氧苯基-戊烷、-己烷、-辛烷和-癸烷，研究了与烷基链中氧苯基的置换相关的位置异构化的平衡。研究了二和三（仲丁基）苯酚的烷基转移。为所有研究的反应找到了 ΔrHmo 和 ΔrSmo 的值。对反应的热力学量进行了分析。计算了气态异丙基苯酚 (ipp) 的形成焓。ΔmHmo(kJ·mol-1) 的值在 298.15 K 处发现：o-ipp，-(175.3±2.4)；p-ipp, -(175·3±2.4); m-ipp, -(175.3±2.4); 2,4-di-ipp, -(254.1±2.8); 2,5-di-ipp, -(254.1±2.8); 2,6-di-ipp, -(254.1±2.8); 3,5-di-ipp，-(254

  DOI：

  10.1016/0021-9614(89)90139-0

文献信息

• 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。
• ISOTHIOCYANATE PRODUCTION METHOD, COMPOSITION FOR TRANSPORTING AND STORING N-SUBSTITUTED O-SUBSTITUTED THIOCARBAMATE, AND ISOTHIOCYANATE COMPOSITION
  申请人：ASAHI KASEI CHEMICALS CORPORATION

  公开号：US20160016901A1

  公开（公告）日：2016-01-21

  The present invention relates to an isothiocyanate production method using an organic primary amine and thiourea as starting materials; to a composition for transporting and storing an N-substituted O-substituted thiocarbamate that includes an N-substituted O-substituted thiocarbamate and a hydroxy compound, the equivalent weight ratio of hydroxy groups of the hydroxy compound with respect to the carbamate groups of the N-substituted O-substituted thiocarbamate being in the range of 1 to 100; to a composition for transporting and storing a compound with a thioureido group that includes a compound with a thioureido group and a hydroxy compound, the equivalent weight ratio of hydroxy groups of the hydroxy compound with respect to the thioureido groups of the compound with a thioureido group being in the range of 1 to 100; and to an isothiocyanate composition containing an isothiocyanate and a compound with a specific functional group.

  该发明涉及一种使用有机初级胺和硫脲作为起始原料的异硫氰酸酯生产方法；一种用于运输和储存N-取代O-取代硫代氨基甲酸酯的组合物，包括N-取代O-取代硫代氨基甲酸酯和羟基化合物，羟基化合物的羟基与N-取代O-取代硫代氨基甲酸酯的羰基的当量重量比在1到100的范围内；一种用于运输和储存具有硫脲基团的化合物的组合物，包括具有硫脲基团的化合物和羟基化合物，羟基化合物的羟基与具有硫脲基团的化合物的硫脲基团的当量重量比在1到100的范围内；以及含有异硫氰酸酯和具有特定功能基团的化合物的异硫氰酸酯组合物。
• Acidity effect in the regiochemical control of the alkylation of phenol with alkenes
  作者：Giovanni Sartori、Franca Bigi、Raimondo Maggi、Attilio Arienti

  DOI：10.1039/a604598g

  日期：——

  Treatment of 1∶1 mixtures of phenol and linear alkenes in the presence of an acidic promoter in CHCl3 at room temperature results in ortho-regioselective monoalkylation producing sec-alkylphenols in 48–60% yield. In similar reactions, branched alkenes lead exclusively to the corresponding para-tert-alkylphenols in 80–85% yield. Addition of increasing amounts of potassium phenolate to the reacting system reduces the protic acidity and promotes ortho-regioselective tert-alkylation. These results are tentatively explained in terms of competition of ‘H-bond-template’ and ‘charge-controlled’ mechanisms.

  在室温下，苯酚与直链烯烃的1:1混合物在CHCl3中加入酸性促进剂处理后，会进行邻位区域选择性单烷基化反应，生成次烷基苯酚，产率可达48-60%。类似反应中，支链烯烃则仅产生相应的对叔烷基苯酚，产率为80-85%。向反应体系中添加越来越多的苯酚钾，会降低质子酸度并促进邻位区域选择性的叔烷基化反应。这些结果初步解释为“氢键模板”和“电荷控制”机制之间的竞争。
• Mechanism of the solvolysis of allylic diphenyl phosphates in phenol
  作者：J. A. Miller

  DOI：10.1039/j29680001427

  日期：——

  by solvolysis of allylic diphenyl phosphates in phenol is shown to be a carbonium ion process, and to be autocatalysed by diphenyl hydrogen phosphate. The products obtained in these solvolyses have been compared with those obtained from the alkylation of phenol by diphenyl hydrogen phosphate and olefins, under comparable conditions. These studies have shown that alkylation on carbon is favoured with

  通过烯丙基磷酸二苯酯在苯酚中的溶剂分解，苯酚的烷基化被证明是一个碳离子过程，并且被磷酸二苯氢酯自动催化。在可比较的条件下，将这些溶剂分解中获得的产物与由苯酚通过磷酸二苯氢酯和烯烃烷基化获得的产物进行了比较。这些研究表明，碳原子上的烷基化有利于更稳定的碳原子离子，例如叔或3,3-二甲基烯丙基，而氧原子上的烷基化则有利于仲碳原子离子。烯丙基磷酸二苯酯溶剂分解的初始烷基化产物的酸催化重排至2-甲基香豆素已显示在分子内。