pentan-3-yl hexanoate | 5416-46-6

• 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: pentan-3-yl hexanoate
• CAS: 5416-46-6
• 化学式: C₁₁H₂₂O₂
• 分子量: 186.294
• InChiKey: JUEZMAWWHGUFNG-UHFFFAOYSA-N

物化性质

• 沸点：
  214.2±8.0 °C(Predicted)
• 密度：
  0.870±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  13
• 可旋转键数：
  8
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.91
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2915900090

反应信息

• 作为产物：
  描述：

  3-戊醇 、 己酸酐 反应 10.0h， 生成 pentan-3-yl hexanoate
  参考文献：
  名称：

  在中性条件下使用酯和氢的释放，用钌钳催化的醇酰化醇

  摘要：

  在中性条件下，伴随分子氢的释放，使用未活化的酯，特别是对称酯（例如乙酸乙酯），将仲醇酰化。这种空前的，对环境无害的反应是由脱芳构的钌夹PNN络合物均匀催化的。

  DOI：

  10.1002/adsc.201000663

文献信息

• Expanding the Scope of Biomass-Derived Chemicals through Tandem Reactions Based on Oxorhenium-Catalyzed Deoxydehydration
  作者：Mika Shiramizu、F. Dean Toste

  DOI：10.1002/anie.201307564

  日期：2013.12.2

  New modes of DODH: Oxorhenium compounds act as deoxydehydration(DODH)/acid dual‐purpose catalysts to transform biomass‐derived diol substrates into a variety of commodity chemical precursors. The power of this approach is highlighted by a tandem [1,3]‐OH shift/DODH of 2‐ene‐1,4‐diols and 2,4‐diene‐1,6‐diols, and by a DODH/esterification sequence of sugar acids to unsaturated esters for the production

  DODH的新模式：氧化hen化合物充当脱氧脱水（DODH）/酸两用催化剂，将生物质衍生的二醇底物转化为多种商品化学前体。通过2-烯-1,4-二醇和2,4-二烯-1,6-二醇的串联[1,3] -OH移位/ DODH以及DODH /酯化序列突出了这种方法的优势糖酸到不饱和酯的合成，用于生产聚合物和增塑剂。
• Ruthenium Pincer‐Catalyzed Cross‐Dehydrogenative Coupling of Primary Alcohols with Secondary Alcohols under Neutral Conditions
  作者：Dipankar Srimani、Ekambaram Balaraman、Boopathy Gnanaprakasam、Yehoshoa Ben‐David、David Milstein

  DOI：10.1002/adsc.201200438

  日期：2012.9.17

  Cross‐dehydrogenative coupling of primary alcohols with secondary alcohols to obtain mixed esters with the liberation of molecular hydrogen is achieved in high yield and good selectivity under neutral conditions, using a bipyridyl‐based PNN ruthenium(II) pincer catalyst.

  使用基于联吡啶的PNN钌（II）钳形催化剂，在中性条件下以高收率和良好的选择性实现了伯醇与仲醇的交叉脱氢偶联，以得到混合的酯并释放出分子氢。
• USE OF RUTHENIUM COMPLEXES FOR FORMATION AND/OR HYDROGENATION OF AMIDES AND RELATED CARBOXYLIC ACID DERIVATIVES
  申请人：Milstein David

  公开号：US20120253042A1

  公开（公告）日：2012-10-04

  A process for preparing amides by reacting a primary amine and a primary alcohol in the presence of a Ruthenium complex to generate the amide and molecular hydrogen. Primary amines are directly acylated by equimolar amounts of alcohols to produce amides and molecular hydrogen (the only byproduct) in high yields and high turnover numbers. Also disclosed are processes for hydrogenation of amides to alcohols and amines; hydrogenation of organic carbonates to alcohols; hydrogenation of carbamates or urea derivatives to alcohols and amines; amidation of esters; acylation of alcohols using esters; coupling of alcohols with water and a base to form carboxylic acids; dehydrogenation of beta-amino alcohols to form pyrazines and cyclic dipeptides; and dehydrogenation of secondary alcohols to ketones. These reactions are catalyzed by a Ruthenium complex which is based on a dearomatized PNN-type ligand of formula A1 or precursors thereof of formulae A2 or A3.

  一种制备酰胺的方法，包括在Ruthenium配合物的存在下，通过反应一种一级胺和一种一级醇生成酰胺和分子氢。直接用等摩尔量的醇对一级胺进行酰化反应，可以高产率、高周转数地生成酰胺和分子氢（唯一的副产物）。此外，还揭示了将酰胺氢化为醇和胺的方法；将有机碳酸酯氢化为醇的方法；将氨基甲酸酯或尿素衍生物氢化为醇和胺的方法；酯的酰胺化反应；使用酯对醇进行酰化反应；将醇与水和碱偶联形成羧酸；将β-氨基醇脱氢生成吡嗪和环肽；以及将二级醇脱氢生成酮的方法。这些反应由基于A1式或A2式或A3式的去芳香的PNN型配体的Ruthenium配合物催化。
• NOVEL RUTHENIUM COMPLEXES AND THEIR USES IN PROCESSES FOR FORMATION AND/OR HYDROGENATION OF ESTERS, AMIDES AND DERIVATIVES THEREOF
  申请人：Milstein David

  公开号：US20130281664A1

  公开（公告）日：2013-10-24

  The present invention relates to novel Ruthenium catalysts and related borohydride complexes, and the use of such catalysts, inter alia, for (1) hydrogenation of amides (including polyamides) to alcohols and amines; (2) preparing amides from alcohols with amines (including the preparation of polyamides (e.g., polypeptides) by reacting dialcohols and diamines and/or by polymerization of amino alcohols); (3) hydrogenation of esters to alcohols (including hydrogenation of cyclic esters (lactones) or cyclic di-esters (di-lactones) or polyesters); (4) hydrogenation of organic carbonates (including polycarbonates) to alcohols and hydrogenation of carbamates (including polycarbamates) or urea derivatives to alcohols and amines; (5) dehydrogenative coupling of alcohols to esters; (6) hydrogenation of secondary alcohols to ketones; (7) amidation of esters (i.e., synthesis of amides from esters and amines); (8) acylation of alcohols using esters; (9) coupling of alcohols with water to form carboxylic acids; and (10) dehydrogenation of beta-amino alcohols to form pyrazines. The present invention further relates to the novel uses of certain pyridine Ruthenium catalysts.

  本发明涉及新型钌催化剂和相关硼氢化物配合物，以及使用这些催化剂，包括：（1）将酰胺（包括聚酰胺）加氢为醇和胺；（2）用胺从醇制备酰胺（包括通过二元醇和二胺反应或氨基醇聚合制备聚酰胺（例如聚肽））；（3）将酯加氢为醇（包括环酯（内酯）或环二酯（二内酯）或聚酯的加氢）；（4）将有机碳酸酯（包括聚碳酸酯）加氢为醇和将氨基甲酸酯（包括聚氨基甲酸酯）或脲衍生物加氢为醇和胺；（5）醇的脱氢缩合成酯；（6）将二级醇加氢为酮；（7）酯的酰胺化（即从酯和胺合成酰胺）；（8）使用酯对醇进行酰化；（9）将醇与水偶联形成羧酸；以及（10）β-氨基醇的脱氢缩合形成吡嗪的新用途。本发明还涉及某些吡啶基钌催化剂的新用途。
• RUTHENIUM COMPLEXES AND THEIR USES IN PROCESSES FOR FORMATION AND/OR HYDROGENATION OF ESTERS, AMIDES AND DERIVATIVES THEREOF
  申请人：Yeda Research and Development Co. Ltd.

  公开号：EP2629889B1

  公开（公告）日：2019-04-03