2-ethyl-2-methyl-hexanoic acid ethyl ester | 58308-70-6

• 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-ethyl-2-methyl-hexanoic acid ethyl ester
• 英文别名: 2-Aethyl-2-methyl-hexansaeure-aethylester；(+/-)-2-Methyl-2-ethyl-hexansaeure-1-ethylester；2-Methyl-2-ethyl-hexansaeure-ethylester；Ethyl 2-methyl-2-ethyl-hexanoate；ethyl 2-ethyl-2-methylhexanoate
• CAS: 58308-70-6
• 化学式: C₁₁H₂₂O₂
• 分子量: 186.294
• InChiKey: PZPHBNPPUGLYIV-UHFFFAOYSA-N

物化性质

• 沸点：
  76-78 °C(Press: 8 Torr)
• 密度：
  0.871±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  13
• 可旋转键数：
  7
• 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

反应信息

• 作为反应物：
  描述：

  2-ethyl-2-methyl-hexanoic acid ethyl ester 在 sodium hydroxide 作用下， 以 甲醇 为溶剂， 生成 2-乙基-2-甲基已酸
  参考文献：
  名称：

  Nickel-catalyzed directed sulfenylation of sp² and sp³ C–H bonds

  摘要：

  通过镍催化的定向C-S键形成，实现了对sp2和sp3碳氢键的硫烯化，产率良好至优异（高达90%）。

  DOI：

  10.1039/c5cc01970b
• 作为产物：
  描述：

  1,1-Dichlorbuttersaeuraethylester 生成 2-ethyl-2-methyl-hexanoic acid ethyl ester
  参考文献：
  名称：

  烯酸酯化：V.重新制备酯类反应物的类似物，如α，α-二氯和α-单卤化物。重新激活

  摘要：

  锂在0至-5°C下于THF中的α，α-二氯酸酯和α，α-二取代的α-单卤代酸酯上反应，导致相应Reformatsky试剂的硫代类似物形成，收率很高（80-90％）。它们的反应性已针对各种亲电子试剂进行了测试。它说明了这些试剂的广泛合成用途（与伯烷基和仲烷基溴的烷基化，羟烷基化，酰化），并提供了制备酯和α-氯代酯的新途径。

  DOI：

  10.1016/s0022-328x(00)88579-4

文献信息

• METHOD FOR PRODUCING a-SUBSTITUTED CYSTEINE OR SALT THEREOF OR SYNTHETIC INTERMEDIATE OF a-SUBSTITUTED CYSTEINE
  申请人：API Corporation

  公开号：US20160083341A1

  公开（公告）日：2016-03-24

  According to the present invention, it becomes possible to perform a process for converting into an α-substituted cysteine represented by general formula (1) or a salt thereof at low cost and on an industrial scale by employing a process that is routed through a compound represented by general formula (3) to a compound represented by general formula (6). Particularly, by employing a process that is routed through a compound represented by general formula (7-2), it becomes possible to detach a tert-butyl protection group in a simple manner and to produce the compound represented by general formula (1) with high purity. Furthermore, by employing a process that is routed through tert-butylthiomethanol or a process that is routed through a compound represented by general formula (9), it becomes possible to produce a compound represented by general formula (2) without generating bischloromethylether that is an oncogenic substance. In the production of an α-substituted-D-cysteine or a salt thereof, it becomes possible to perform a process for converting the compound represented by general formula (2) into a compound represented by general formula (3S) in one step by allowing an enzyme or the like to act on the compound represented by general formula (2).

  根据本发明，通过采用经由一种化合物（通式（3）表示）到一种通式（6）表示的化合物的过程，可以以低成本和工业化规模进行将其转化为通式（1）表示的α-取代半胱氨酸或其盐的过程。特别是，通过采用经由一种通式（7-2）表示的化合物的过程，可以简单地去除叔丁基保护基，并以高纯度生产通式（1）表示的化合物。此外，通过采用经由叔丁基硫代甲醇或经由一种通式（9）表示的化合物的过程，可以生产通式（2）表示的化合物，而不产生致癌物质双氯甲醚。在生产α-取代-D-半胱氨酸或其盐时，可以通过允许酶或类似物作用于通式（2）表示的化合物，一步将其转化为通式（3S）表示的化合物。
• 2-Methyl-2-ethyl-hexanoate ester perfume compositions
  申请人：Henkel Kommanditgesellschaft auf Aktien (Henkel KGaA)

  公开号：US04126585A1

  公开（公告）日：1978-11-21

  2-Methyl-2-alkyl-alkanoic acid esters of the formula ##STR1## wherein R.sub.1 is a saturated or unsaturated, straight- or branched-chain aliphatic hydrocarbon radical having 1 to 5 carbon atoms, and R.sub.2 and R.sub.3 are independently an alkyl radical having 1 to 4 carbon atoms, which compounds have a wide variety of pleasing and persistent fragrances, and perfume compositions containing them.

  化学式为##STR1##的2-甲基-2-烷基-脂肪酸酯，其中R.sub.1是具有1至5个碳原子的饱和或不饱和的直链或支链脂肪烃基，而R.sub.2和R.sub.3独立地是具有1至4个碳原子的烷基基团。这些化合物具有各种令人愉悦和持久的香味，以及含有它们的香水组合物。
• DIAMINOCYCLOHEXANE COMPOUNDS AND USES THEREOF
  申请人：Ewing William R.

  公开号：US20130184284A1

  公开（公告）日：2013-07-18

  The present invention provides compounds of Formula (I): or a stereoisomer, or a pharmaceutically acceptable salt thereof, wherein all of the variables are as defined herein. These compounds are agonists, partial agonists and modulators of the NPY Y4 receptor and may be used for the treatment and prophylaxis of various diseases and conditions.

  本发明提供式(I)化合物：或其立体异构体或药学上可接受的盐，其中所有变量的定义如本文所述。这些化合物是 NPY Y4 受体的激动剂、部分激动剂和调节剂，可用于治疗和预防各种疾病和病况。
• Process for the production of esters
  申请人：MITSUBISHI GAS CHEMICAL COMPANY, INC.

  公开号：EP0629603A1

  公开（公告）日：1994-12-21

  A process for the production of an ester or a mixture of esters, comprising allowing an olefin, carbon monoxide and an alcohol to react in the presence of hydrogen fluoride. The esters can be produced at high yields at a low temperature over a short period of time. The esters can be easily separated from the reaction solution and hydrogen fluoride can be recycled. The kinetic viscosity and the colouration of the mixture of the esters can be easily adjusted and an increase in the viscosity of the esters can be prevented.

  一种生产酯或酯混合物的工艺，包括让烯烃、一氧化碳和醇在氟化氢存在下发生反应。在低温条件下，可在短时间内生产出高产率的酯。酯可以很容易地从反应溶液中分离出来，氟化氢也可以回收利用。酯类混合物的动力学粘度和颜色可以很容易地调节，并且可以防止酯类粘度的增加。
• Studies of the Kolbe Electrolytic Synthesis. II. The Preparation of Trialkylacetic Esters and Acids¹
  作者：Lennart Eberson

  DOI：10.1021/jo01057a521

  日期：1962.10