2-己基丁酸酯 | 6963-52-6

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 中文名称: 2-己基丁酸酯
• 英文名称: hexyl-2-butanoate
• 英文别名: butyric acid-(1-methyl-pentyl ester)；Buttersaeure-(1-methyl-pentylester)；butanoic acid 1-methylpentyl ester；2-Hexylbutyrate；2-Hexanol butanoate；hexan-2-yl butanoate
• CAS: 6963-52-6
• 化学式: C₁₀H₂₀O₂
• 分子量: 172.268
• InChiKey: LRUMZDICEGQZIB-UHFFFAOYSA-N

物化性质

• 熔点：
  -78°C (estimate)
• 沸点：
  202.6°C (estimate)
• 密度：
  0.8771 (estimate)
• LogP：
  3.686 (est)
• 保留指数：
  1101;1101;1101;1101

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  12
• 可旋转键数：
  7
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.9
• 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 、 2-己醇 在 吡啶 作用下， 反应 16.0h， 生成 2-己基丁酸酯
  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

• ANTIMICROBIAL POLYMYXINS FOR TREATMENT OF BACTERIAL INFECTIONS
  申请人：MICURX PHARMACEUTICALS, INC.

  公开号：US20160185823A1

  公开（公告）日：2016-06-30

  The present invention provides antimicrobial polymyxin compounds of the following formula I: or pharmaceutically acceptable salts, hydrates, or solvates thereof that are antibacterial agents, pharmaceutical compositions containing them, methods for their use, and methods for preparing these compounds.

  本发明提供以下式I的抗微生物多粘菌素化合物或其药学上可接受的盐、水合物或溶剂化物，它们是抗菌剂，包含它们的制药组合物，使用它们的方法以及制备这些化合物的方法。
• Pyrrole compound, method of making same, and aroma composition, food, drink and cosmetics containing same
  申请人：T. HASEGAWA CO., LTD.

  公开号：US11332694B2

  公开（公告）日：2022-05-17

  A compound represented by the following formula (1): wherein, R1 is a linear or branched alkyl group having 1 to 3 carbon atoms or a hydroxyl group; and R2 is a 1-pyrrolyl group, a 2-pyrrolyl group, or a 3-pyrrolyl group. The present invention can provide a means highly effective in contributing to savory roasting flavor and capable of imparting fragrance with natural feeling.

  下式(1)所代表的化合物： 其中，R1 是具有 1 至 3 个碳原子的直链或支链烷基或羟基；R2 是 1-吡咯基、2-吡咯基或 3-吡咯基。本发明可以提供一种方法，它能高效地促进咸味烘焙风味，并能赋予香味自然的感觉。
• PYRROLE COMPOUND, AROMA COMPOSITION, AND FOOD AND DRINK AND COSMETICS CONTAINING THE SAME
  申请人：T. HASEGAWA CO., LTD.

  公开号：US20200157463A1

  公开（公告）日：2020-05-21

  A compound represented by the following formula (1): wherein, R 1 is a linear or branched alkyl group having 1 to 3 carbon atoms or a hydroxyl group; and R 2 is a 1-pyrrolyl group, a 2-pyrrolyl group, or a 3-pyrrolyl group. The present invention can provide a means highly effective in contributing to savory roasting flavor and capable of imparting fragrance with natural feeling.
• US4299989A
  申请人：——

  公开号：US4299989A

  公开（公告）日：1981-11-10
• US4359395A
  申请人：——

  公开号：US4359395A

  公开（公告）日：1982-11-16