1-Butylpyridin-1-ium;butyl sulfate | 1005759-89-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 1-Butylpyridin-1-ium;butyl sulfate
• 英文别名: 1-butylpyridin-1-ium;butyl sulfate
• CAS: 1005759-89-6
• 化学式: C₄H₉O₄S*C₉H₁₄N
• 分子量: 289.396
• InChiKey: DFAXWQUPCSSGIB-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  2.04
• 重原子数：
  19
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  78.7
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  1-Butylpyridin-1-ium;butyl sulfate 、 potassium thioacyanate 以 丙酮 为溶剂， 反应 4.25h， 生成 N-butylpyridinium thiocyanate
  参考文献：
  名称：

  Role of Alkyl Group in the Aromatic Extraction Using Pyridinium-Based Ionic Liquids

  摘要：

  The performance of N-alkylpyridinium-based ionic liquids with a SCN anion (PylLs) was evaluated for the selective extraction of aromatics from aliphatic hydrocarbons. The aromatic extraction ability of PyILs was greatly enhanced by the presence of a methyl group on the pyridinium ring at the 3- or 4-position, whereas the solubility of the aromatics in the PyILs decreased with increasing the number of methyl groups on the benzene ring. The FT-IR studies revealed that the solubility of an aromatic compound in a PyIL is closely correlated with the degree of aromatic C H bending frequency shift observed during the dissolution of the aromatic compound in the PyIL: the larger the shift, the higher the solubility. The computational calculations on the dispersion interactions between aromatics and PyILs demonstrated that the anion aromatic interaction is much more important than the cation aromatic interaction in determining the aromatic solubility in PyILs, and such anion aromatic interaction can be enhanced by introducing a methyl group at the carbon atom of the pyridinium ring.

  DOI：

  10.1021/jp409117j
• 作为产物：
  描述：

  吡啶 、 硫酸二丁酯 以 甲苯 为溶剂， 反应 6.0h， 生成 1-Butylpyridin-1-ium;butyl sulfate
  参考文献：
  名称：

  Role of Alkyl Group in the Aromatic Extraction Using Pyridinium-Based Ionic Liquids

  摘要：

  The performance of N-alkylpyridinium-based ionic liquids with a SCN anion (PylLs) was evaluated for the selective extraction of aromatics from aliphatic hydrocarbons. The aromatic extraction ability of PyILs was greatly enhanced by the presence of a methyl group on the pyridinium ring at the 3- or 4-position, whereas the solubility of the aromatics in the PyILs decreased with increasing the number of methyl groups on the benzene ring. The FT-IR studies revealed that the solubility of an aromatic compound in a PyIL is closely correlated with the degree of aromatic C H bending frequency shift observed during the dissolution of the aromatic compound in the PyIL: the larger the shift, the higher the solubility. The computational calculations on the dispersion interactions between aromatics and PyILs demonstrated that the anion aromatic interaction is much more important than the cation aromatic interaction in determining the aromatic solubility in PyILs, and such anion aromatic interaction can be enhanced by introducing a methyl group at the carbon atom of the pyridinium ring.

  DOI：

  10.1021/jp409117j

文献信息

• Ionic liquids
  申请人：——

  公开号：US20040262578A1

  公开（公告）日：2004-12-30

  This invention relates to novel ionic liquids with the general formula [cation] [R′—SO 4 ] in which R′ is a branched or linear, saturated or unsaturated, aliphatic or alicyclic functionalized or non-functionalized hydrocarbon chain with 3-36 carbon atoms. These novel ionic liquids can be used e.g. as solvents or solvent additives in chemical reactions, as extraction agents or as heat carriers.

  本发明涉及一种新型离子液体，其通式为[阳离子] [R′—SO4]，其中R′是具有3-36个碳原子的分支或线性、饱和或不饱和、脂肪族或环烷基的功能化或非功能化烃链。这些新型离子液体可以用作化学反应中的溶剂或溶剂添加剂、提取剂或热载体等。
• Ionic Liquids
  申请人：Wasserscheid Peter

  公开号：US20080033178A1

  公开（公告）日：2008-02-07

  Low melting ionic compounds of the general formula (cation) (R′SO 4 ) in which R′ is a branched or linear, saturated or unsaturated, aliphatic or alicyclic functionalized or non-functionalized hydrocarbon chain with 3-36 carbon atoms are provided. These compounds can serve as ionic liquids, e.g. as solvents or solvent additives in chemical reactions, as extraction agents or as heat carriers. The compounds comprise a cation and anionic sulfate ester.

  提供了一般公式为（阳离子）（R′SO4）的低熔点离子化合物，其中R′是具有3-36个碳原子的支链或线性、饱和或不饱和、脂肪族或脂环族的功能化或非功能化碳氢链。这些化合物可以作为离子液体，例如作为化学反应中的溶剂或溶剂添加剂、萃取剂或热载体。这些化合物包括一个阳离子和阴离子硫酸酯。
• ORGANISCHE SULFATE ALS IONISCHE FLÜSSIGKEITEN
  申请人：Merck Patent GmbH

  公开号：EP1425268B2

  公开（公告）日：2011-03-16
• US7252791B2
  申请人：——

  公开号：US7252791B2

  公开（公告）日：2007-08-07
• US7544807B2
  申请人：——

  公开号：US7544807B2

  公开（公告）日：2009-06-09