S-hexyl octanethioate | 55590-85-7

• 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: S-hexyl octanethioate
• 英文别名: hexyl thiooctanoic acid ester；n-Heptancarbonsaeure-thio-n-hexylester；S-hexyl thiooctanoate；Octanethioic acid, hexyl ester
• CAS: 55590-85-7
• 化学式: C₁₄H₂₈OS
• 分子量: 244.442
• InChiKey: ARKGQSZBBOGCSX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6
• 重原子数：
  16
• 可旋转键数：
  12
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.93
• 拓扑面积：
  42.4
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  3-巯丙基三乙氧基硅烷 、 S-hexyl octanethioate 在 乙醇 、 sodium ethanolate 作用下， 80.0~120.0 ℃ 、18.67 kPa 条件下， 反应 8.0h， 生成 3-辛酰基硫代丙基三乙氧基硅烷
  参考文献：
  名称：

  [EN] METHOD FOR THE MANUFACTURE OF ALKOXYSILYL-CONTAINING THIOCARBOXYLIC ACID ESTERS
  [FR] PROCÉDÉ DE FABRICATION D'ESTERS D'ACIDE THIOCARBOXYLIQUE CONTENANT DE L'ALKOXYSILYLE

  摘要：

  本文提供了一种制备含烷氧硅基硫代羧酸酯的方法，包括将硫酯与巯基功能烷氧硅烷和/或碱金属盐、碱土金属盐、烷氧硅基硫醇酸三取代铵盐反应，使用经济实惠且易得的试剂，避免使用光气或氯化硫酰试剂，并产生可循环利用的副产物。

  公开号：

  WO2020223068A1
• 作为产物：
  描述：

  2-氯-3-甲基苯并噻唑鎓三氟甲烷磺酸盐 以92%的产率得到
  参考文献：
  名称：

  SOUTO-BACHILLER F.; BATES G. S.; MASAMUNE S., J. CHEM. SOC. CHEM. COMMUNS , 1976, NO 18, 719-720

  摘要：

  DOI：

文献信息

• One for Many: A Universal Reagent for Acylation Processes
  作者：Hyun Kyung Moon、Gi Hyeon Sung、Bo Ram Kim、Jong Keun Park、Yong-Jin Yoon、Hyo Jae Yoon

  DOI：10.1002/adsc.201501177

  日期：2016.6.2

  This work describes acylation reactions facilitated by a type of heterocycle‐based acyl transfer agent, 2‐acyloxypyridazinone. Reactions of 2‐acyloxypyridazinone with carboxylic acids yield mixed carbonic anhydride intermediates, which are reactive and could be coupled with a wide range of substrates including acids, amines, alcohols, and thiols. The wide substrate scope, ease of operation (no additive

  这项工作描述了一种基于杂环的酰基转移剂2-酰氧基吡啶并嗪酮促进的酰化反应。2-酰氧基哒嗪酮与羧酸的反应产生混合的碳酸酐中间体，该中间体具有反应性，并且可以与多种底物偶联，包括酸，胺，醇和硫醇。广泛的底物范围，易操作性（无添加剂或催化剂），储存和处理稳定性以及回收杂环载体带来的原子效率使所报道的酰化剂对基于酰化的偶联反应具有吸引力。
• 2-Chloro-N-methylbenzothiazolium trifluoromethanesulphonate: an efficient condensing agent for the preparation of thiol esters and amides
  作者：Fernando Souto-Bachiller、Gordon S. Bates、Satoru Masamune

  DOI：10.1039/c39760000719

  日期：——

  2-Chloro-N-methylbenzothiazolium trifluoromethanesulphonate is readily prepared and handled, and effects the formation of thiol esters and amides in excellent yields under mild non-acidic conditions.

  易于制备和处理2-氯-N-甲基苯并噻唑三氟甲磺酸盐，并在温和的非酸性条件下以优异的收率形成硫醇酯和酰胺。
• Lipase chemoselectivity towards alcohol and thiol acyl acceptors in a transacylation reaction
  作者：Cecilia Hedfors、Karl Hult、Mats Martinelle

  DOI：10.1016/j.molcatb.2010.04.005

  日期：2010.9

  The lipase chemoselectivity towards an alcohol and a thiol was investigated for the two lipases Candida antarctica lipase B (CalB) and Rhizomucor miehei lipase (Rml). Hexanol and hexanethiol were used as acyl acceptors in a transacylation reaction with ethyl octanoate in cyclohexane. CalB showed the highest chemoselectivity ratio (k(cat)/K-M)(OH)/(k(cat)/K-M)(SH), of 88,000 while the ratio for Rml was 1200. That could be compared with the ratio, k(OH)/k(SH), of 120 for the non-catalyzed reaction. Thus, the enzyme contribution to the chemoselectivity between hexanol and hexanethiol was 730 for CalB and 10 for Rml. High K-M values displayed towards hexanethiol (above 1.8 M) were the largest contribution to the selectivity. No saturation was achieved. The K-M values were more than two orders of magnitude higher than those of hexanol. (C) 2010 Elsevier B.V. All rights reserved.
• [EN] METHOD FOR THE MANUFACTURE OF ALKOXYSILYL-CONTAINING THIOCARBOXYLIC ACID ESTERS<br/>[FR] PROCÉDÉ DE FABRICATION D'ESTERS D'ACIDE THIOCARBOXYLIQUE CONTENANT DE L'ALKOXYSILYLE
  申请人：MOMENTIVE PERFORMANCE MAT INC

  公开号：WO2020223068A1

  公开（公告）日：2020-11-05

  There is provided herein a method for the manufacture of alkoxysilyl-containing thiocarboxylic acid ester which comprises reacting a thioester with a mercapto-functional alkoxy silane and/or an alkali metal salt, an alkaline earth metal salt, a trisubstituted ammonium salt of an alkoxysilyl-functional thiolate which uses economical and readily available reagents, avoids the use of phosgene or thionyl chloride reagents and produces byproducts that may be recycled.

  本文提供了一种制备含烷氧硅基硫代羧酸酯的方法，包括将硫酯与巯基功能烷氧硅烷和/或碱金属盐、碱土金属盐、烷氧硅基硫醇酸三取代铵盐反应，使用经济实惠且易得的试剂，避免使用光气或氯化硫酰试剂，并产生可循环利用的副产物。
• SOUTO-BACHILLER F.; BATES G. S.; MASAMUNE S., J. CHEM. SOC. CHEM. COMMUNS <CCOM-A8>, 1976, NO 18, 719-720
  作者：SOUTO-BACHILLER F.、 BATES G. S.、 MASAMUNE S.

  DOI：——

  日期：——

表征谱图