2-octyl butyrate | 20286-44-6

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: 2-octyl butyrate
• 英文别名: butyric acid-(1-methyl-heptyl ester)；Buttersaeure-(1-methyl-heptylester)；2-Octylbutyrate；1-Methylheptyl butyrate；octan-2-yl butanoate
• CAS: 20286-44-6
• 化学式: C₁₂H₂₄O₂
• mdl: MFCD00673209
• 分子量: 200.321
• InChiKey: RBIWXCXZWBFGAA-UHFFFAOYSA-N

物化性质

• 沸点：
  231.9±8.0 °C(Predicted)
• 密度：
  0.869±0.06 g/cm3(Predicted)
• 保留指数：
  1298

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  14
• 可旋转键数：
  9
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.916
• 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：

  丁酸酐 、 仲辛醇 在 吡啶 作用下， 反应 16.0h， 生成 2-octyl butyrate
  参考文献：
  名称：

  Enantioselective transesterification catalysis by nanosized serine protease subtilisin Carlsberg particles in tetrahydrofuran

  摘要：

  Enzyme catalysis in organic solvents is a powerful tool for stereo-selective synthesis but the enantioselectivity is still hard to pi edict To overcome this obstacle. we employed a nanoparticulate formulation of subtilisin Carlsberg (SC) and designed a series of 14 structurally related racemic alcohols They were employed in the model transesterification reaction with vinyl butyrate and the enantioselectivities were determined. In general. short alcohol side chains led to low enantioselectivties, while larger and bulky side chains caused better discrimination of the enantiomers by the enzyme With several bulky substrates high enantioselectivities with E>100 were obtained Computational modeling highlighted that key to high enantioselectivity is the discrimination of the R and S substrates by the sole hydrophobic binding pocket based on their size and bulkiness While bulky S enantiomer side chains could be accommodated within the binding pocket, bulky R enantiomer side chains could not However, when also the S enantiomer side chain becomes too large and does not fit into the binding pocket anymore. enantioselectivity accordingly drops (C) 2010 Elsevier Ltd All rights reserved

  DOI：

  10.1016/j.tet.2010.01.053

文献信息

• Direct Conversion of Trimethylsilyl and Tetrahydropyranyl Ethers into Esters with Acid Chlorides in the Presence of Montmorillonite K-10
  作者：Barahman Movassagh、Kobra Atrak

  DOI：10.1081/scc-120026313

  日期：2003.12

  Abstract A simple method is described for an efficient conversion of variety of trimethylsilyl (TMS) and tetrahydropyranyl (THP) ethers into their corresponding esters with acid chlorides in the presence of montmorillonite K-10.

  摘要 描述了一种在蒙脱石 K-10 存在下将各种三甲基甲硅烷基 (TMS) 和四氢吡喃基 (THP) 醚有效转化为相应的酰氯酯的简单方法。
• ORGANIC COMPOUND, THREE-DIMENSIONAL ORGANIC FRAMEWORK FORMED BY USING ORGANIC COMPOUND, SEPARATION SIEVE AND OPTICAL LAYER, WHICH COMPRISE ORGANIC FRAMEWORK, AND OPTICAL DEVICE COMPRISING OPTICAL LAYER AS OPTICAL AMPLIFICATION LAYER
  申请人：INDUSTRY-UNIVERSITY COOPERATION FOUNDATION HANYANG UNIVERSITY

  公开号：US20190031586A1

  公开（公告）日：2019-01-31

  An organic compound, a three-dimensional organic structure formed by using the organic compound, a separation sieve and an optical layer having the organic structure, and an optical device having the optical layer as an optical amplification layer are provided. The organic structure includes a plurality of organic molecules self-assembled by non-covalent bonding. Each of the unit organic molecules has an aromatic ring, a first pair of substituents being connected to immediately adjacent positions of substitutable positions of the aromatic ring, and a second pair of substituents being connected to immediately adjacent positions of remaining substitutable positions of the aromatic ring. The unit organic molecules are self-assembled by van der Waals interaction, London dispersion interaction or hydrogen bonding between the first and the second pairs of the substituents and by pi-pi interactions between the aromatic rings.

  提供一种有机化合物，通过使用该有机化合物形成的三维有机结构、分离筛和具有该有机结构的光学层，以及具有光学层作为光学放大层的光学器件。该有机结构包括通过非共价键自组装的多个有机分子。每个单元有机分子具有芳香环，第一对取代基连接到芳香环的可取代位置的相邻位置，第二对取代基连接到芳香环的剩余可取代位置的相邻位置。单元有机分子通过范德华力相互作用、伦敦分散相互作用或氢键作用于第一和第二对取代基之间的π-π相互作用而自组装。
• Uberraschende resistenz von carbonsäurechloriden und -anhydriden gegen übergangsmetallhaltige alkylierungs- und carbonylolefinierungs= reagenzien
  作者：Thomas Kauffmann、Thomas Abel、Christoph Beirich、Gudrun Kieper、Claudia Pahde、Martin Schreer、Euripides Toliopoulos、Raphael Wiescholiek

  DOI：10.1016/s0040-4039(00)85209-0

  日期：1986.1

  Carboxylic acid chlorides proved to be surprisingly resistent towards alkyl transition metal complexes and molybdenum complexes which are able to methylate or carbonylolefinate aldehydes. In presence of carboxylic acid chlorides methylation of aldehydes was possible with CI2CrMe(THF)3, and carbonylolefination with ClMo(O)=CH2 or Cl2Mo(Me)=CH2 as well. No methylation occured by reacting Cl2CrMe(THF)3

  事实证明，羧酸酰氯对能够甲基化或羰基烯化醛的烷基过渡金属配合物和钼配合物具有惊人的抵抗力。在羧酸氯化物的存在下，可以用CI 2 CrMe（THF）3进行醛的甲基化，也可以使用ClMo（O）= CH 2或Cl 2 Mo（Me）= CH 2进行羰基烯化。通过使Cl 2 CrMe（THF）3与羧酸酐反应，没有发生甲基化。
• Process for producing an optically active alcohol by a biochemical method
  申请人：Chisso Corporation

  公开号：EP0231089A2

  公开（公告）日：1987-08-05

  Optically active alcohols represented by the formula: wherein X indicates an alkyl group having a carbon number of 2-10, Y indicates an alkyl group having a carbon number of 1-3, CF3 or CN, and X ≠ Y, have optical isomers, so that these alcohols do not sufficiently exhibit activity in many cases unless either R- or S-alcohol is purely contained. The production of the pure R- or S-alcohol was restricted to a few methods, so it is desired to develop a method for optically resolving of the secondary alcohols by an industrially advantageous method. This invention comprises using a particular enzyme having the ability to conduct preferentially a transesterification reaction with a triglyceride and an (R, S)-alcohol represented by the above formula and the triglyceride to conduct the transesterification reaction under substantially anhydrous conditions and resolving the resulting ester to obtain an optically active alcohol which contains richly either R- or S-alcohol.

  由式表示的光学活性醇： 其中 X 表示碳原子数为 2-10 的烷基，Y 表示碳原子数为 1-3 的烷基、CF3 或 CN，且 X≠Y 具有光学异构体，因此在许多情况下，除非纯粹含有 R-或 S-醇，否则这些醇不能充分显示出活性。纯 R-或 S-醇的生产仅限于少数几种方法，因此，人们希望开发一种在工业上有利的方法，对仲醇进行光学解析。 本发明包括使用一种特殊的酶，该酶具有优先与甘油三酯和由上式表示的（R，S）醇进行酯交换反应的能力，并使用甘油三酯在基本上无水的条件下进行酯交换反应，并解析所得到的酯，以获得光学活性醇，该醇富含 R-或 S-醇。
• Organic compound, three-dimensional organic framework formed by using organic compound, separation sieve and optical layer, which comprise organic framework, and optical device comprising optical layer as optical amplification layer
  申请人：INDUSTRY-UNIVERSITY COOPERATION FOUNDATION HANYANG UNIVERSITY

  公开号：US11066351B2

  公开（公告）日：2021-07-20

  An organic compound, a three-dimensional organic structure formed by using the organic compound, a separation sieve and an optical layer having the organic structure, and an optical device having the optical layer as an optical amplification layer are provided. The organic structure includes a plurality of organic molecules self-assembled by non-covalent bonding. Each of the unit organic molecules has an aromatic ring, a first pair of substituents being connected to immediately adjacent positions of substitutable positions of the aromatic ring, and a second pair of substituents being connected to immediately adjacent positions of remaining substitutable positions of the aromatic ring. The unit organic molecules are self-assembled by van der Waals interaction, London dispersion interaction or hydrogen bonding between the first and the second pairs of the substituents and by pi-pi interactions between the aromatic rings.

  本文提供了一种有机化合物、利用该有机化合物形成的三维有机结构、具有该有机结构的分离筛和光学层，以及具有该光学层作为光放大层的光学设备。有机结构包括多个通过非共价键自组装的有机分子。每个单元有机分子都有一个芳香环，第一对取代基连接到芳香环可取代位置的紧邻位置，第二对取代基连接到芳香环其余可取代位置的紧邻位置。通过第一对和第二对取代基之间的范德华相互作用、伦敦色散相互作用或氢键作用，以及芳香环之间的π-π相互作用，单元有机分子得以自组装。

表征谱图