Acetessigsaeure-tert-pentylester | 13562-83-9

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 酮酸及其衍生物
• 英文名称: Acetessigsaeure-tert-pentylester
• 英文别名: 2-Methylbutan-2-yl 3-oxobutanoate
• CAS: 13562-83-9
• 化学式: C₉H₁₆O₃
• 分子量: 172.224
• InChiKey: QCUOCXSVXRRMPE-UHFFFAOYSA-N

物化性质

• 熔点：
  80-81 °C
• 沸点：
  82-84 °C(Press: 4.5 Torr)
• 密度：
  0.968±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  12
• 可旋转键数：
  5
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.78
• 拓扑面积：
  43.4
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  Acetessigsaeure-tert-pentylester 在 sodium tetrahydroborate 、 1,8-二氮杂双环[5.4.0]十一碳-7-烯 作用下， 以 四氢呋喃 、 苯 为溶剂， 反应 4.0h， 生成 2-(1-Hydroxy-ethyl)-pent-4-enoic acid 1,1-dimethyl-propyl ester
  参考文献：
  名称：

  微生物减少中的立体化学控制。9. 用面包酵母对 2-Alkyl-3-oxobutanoate 进行非对映选择性还原

  摘要：

  面包师的酵母将 2-烷基-3-氧代丁酸（CH3COCHRCO2R'；R=甲基、乙基、丙基、炔丙基和烯丙基）的酯还原为相应的（S）-羟基酯，具有独特的立体选择性，而在 2羟基酯的-位是S(反)或R(syn)，这取决于酯的碳烷氧基部分中烷氧基的结构。通常，关于 2 位的立体选择性并不令人满意。一般来说，叔丁酯的还原在产物中占主导地位，而 1,1-二甲基丙酯的还原则发挥顺式优势。从酯的合理构象的角度讨论了这两种酯在非对映选择性方面的显着差异。

  DOI：

  10.1246/bcsj.62.1179
• 作为产物：
  描述：

  2-甲基-2-丁醇 、 乙酰乙酸乙酯 在 sodium 作用下， 生成 Acetessigsaeure-tert-pentylester
  参考文献：
  名称：

  Soleil,J.; Loppinet,V., Chimica Therapeutica, 1966, vol. 1, p. 309 - 313

  摘要：

  DOI：

文献信息

• Acetoacetylation with Diketene Catalyzed by 4-Dimethylaminopyridine
  作者：Abraham Nudelman、Rachel Kelner、Neomi Broida、Hugo E. Gottlieb

  DOI：10.1055/s-1989-27260

  日期：——

  A useful procedure for the acetoacetylation of alcohols 1 with diketene 2 to acetoacetic esters 3 is reported.

  报道了一种有效的方法，将醇1与双酮烯酮2进行乙酰乙酰化反应，生成乙酰乙酸酯3。
• PREPARATION METHOD FOR CHIRAL INTERMEDIATE FOR USE IN STATINS
  申请人：Asymchem Laboratories (Tianjin) Co., Ltd.

  公开号：US20170190684A1

  公开（公告）日：2017-07-06

  The present invention relates to a preparation method for a chiral intermediate for use in statins, acquired with chloroacetic acid and benzyl alcohol as starting materials via a series of reactions, namely etherification, condensation, substitution, and asymmetric reduction. The preparation method provided in the present invention has a novel route of synthesis, allows an intermediate compound to be introduced conveniently into the chiral center of a glycol via enzyme reduction, and not only is low in costs, but also is reliable in quality. The route of synthesis provided in the present invention uses raw materials of low costs, has an easy to operate process, and provides a final product of great purity and high yield.

  本发明涉及一种手性中间体的制备方法，用于制备他汀类药物，该方法使用氯乙酸和苄醇作为起始原料，通过一系列反应，即醚化、缩合、取代和不对称还原。本发明提供的制备方法具有新颖的合成路线，可以通过酶还原方便地将中间化合物引入甘醇的手性中心，不仅成本低廉，而且质量可靠。本发明提供的合成路线使用低成本的原材料，具有易于操作的工艺，并提供高纯度和高产率的最终产品。
• Method for functionalization of nucleophiles
  申请人：EASTMAN KODAK COMPANY

  公开号：EP0376859A1

  公开（公告）日：1990-07-04

  Process for the preparation of acetoacetates and other β-ketoesters is provided, involving reaction of nitrogen, oxygen or sulfur nucleophiles with a tertiaryalkyl acetoacetate or tertiaryalkyl β-ketoester.

  提供了乙酰乙酸酯和其他 β-酮酯的制备工艺，包括氮、氧或硫亲核物与乙酰乙酸叔烷基酯或 β-酮酯叔烷基酯的反应。
• CURABLE POLYESTERS AND THERMOSETTING COMPOSITIONS CONTAINING RESOLE PHENOLIC RESINS
  申请人：Eastman Chemical Company

  公开号：EP3431547A1

  公开（公告）日：2019-01-23

  There is now provided a variety of curable polyester resins that cure well with phenolic crosslinking agents. The curable polyester resins include polyester resins that have both carboxyl and hydroxyl functionalities and a high ratio of carboxyl functionalities to hydroxyl functionalities; unsaturated curable polyester having residues of an α,β-unsaturated polycarboxylic acid compound with at least one unsaturation in a position that is α,β relative to a carbonyl group and not located on an aromatic ring; and a curable polyester resin containing beta-ketoacetate moieties without vinyl unsaturation. The curable polyester resin can be dispersed in water or dissolved in a solvent and is suitable for waterborne or solventborne coating compositions. Phenolic based crosslinking coating compositions that contain these curable polyester resins cure well with phenolic resin crosslinking compounds with a wide variety of reactive curable polyester resins or other kinds of polyester resins.

  现在提供了多种可固化聚酯树脂，它们能很好地与酚醛交联剂固化。这些可固化聚酯树脂包括：同时具有羧基和羟基官能团以及羧基官能团与羟基官能团比例较高的聚酯树脂；具有α、β-不饱和聚羧酸化合物残基的不饱和可固化聚酯，该化合物至少有一个不饱和度位于相对于羰基为α、β的位置，且不位于芳香环上；以及不含乙烯基不饱和度的含有β-酮乙酸酯分子的可固化聚酯树脂。可固化聚酯树脂可分散在水中或溶解在溶剂中，适用于水性或溶剂型涂料组合物。含有这些可固化聚酯树脂的酚醛基交联涂料组合物与酚醛树脂交联化合物以及各种反应性可固化聚酯树脂或其他种类的聚酯树脂都能很好地固化。
• Flexible substrates comprising curable compositions containing acetoacetylated resins
  申请人：Eastman Chemical Company

  公开号：US11261359B2

  公开（公告）日：2022-03-01

  This invention relates to an article of manufacture comprising at least one flexible substrate coated with at least one curable composition comprising: I. a first component (I) comprising at least one resin having at least one functional group selected from the group consisting of β-ketoester and malonate functional groups, II. a second component (II) comprising at least one curing agent having at least one aldehyde functional group, and III. a third component (III) comprising at least one compound having amine functionality, salts thereof, or combinations thereof.

  本发明涉及一种制造品，包括至少一种涂有至少一种可固化组合物的柔性基材，该组合物包括 I. 第一组分（I），包括至少一种具有至少一种官能团的树脂，该官能团选自 β-酮酯和丙二酸酯官能团组成的组、 第二组份（II），包括至少一种具有至少一个醛官能团的固化剂，以及 III. 第三组分（III），包括至少一种具有胺官能团的化合物、其盐类或其组合。