methyl 6-methyl-4-oxoheptanoate | 76678-33-6

• 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: methyl 6-methyl-4-oxoheptanoate
• 英文别名: 4-Oxo-6-methyl-heptansaeure-methylester；6-methyl-4-oxo-heptanoic acid methyl ester；6-Methyl-4-oxo-heptansaeure-methylester
• CAS: 76678-33-6
• 化学式: C₉H₁₆O₃
• 分子量: 172.224
• InChiKey: WWJJFFQJZBJYMO-UHFFFAOYSA-N

物化性质

• 沸点：
  100-104 °C(Press: 10 Torr)
• 密度：
  0.967±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  12
• 可旋转键数：
  6
• 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：

  methyl 6-methyl-4-oxoheptanoate 在 盐酸 、 锌 作用下， 生成 异辛酸
  参考文献：
  名称：

  The structure of fusidic acid

  摘要：

  DOI：

  10.1016/s0040-4020(01)99267-1
• 作为产物：
  描述：

  (E)-3-(4-Isobutyl-5-oxo-2-phenyl-2-oxazolin-4-yl)acrylsaeure-methylester 在 盐酸 、 草酸 作用下， 生成 methyl 6-methyl-4-oxoheptanoate
  参考文献：
  名称：

  Wegmann, Helmut; Schulz, Guenter; Steglich, Wolfgang, Liebigs Annalen der Chemie, 1980, # 11, p. 1736 - 1743

  摘要：

  DOI：

文献信息

• DABCO-promoted photocatalytic C–H functionalization of aldehydes
  作者：Bruno Maia da Silva Santos、Mariana dos Santos Dupim、Cauê Paula de Souza、Thiago Messias Cardozo、Fernanda Gadini Finelli

  DOI：10.3762/bjoc.17.205

  日期：——

  Herein we present a direct application of DABCO, an inexpensive and broadly accessible organic base, as a hydrogen atom transfer (HAT) abstractor in a photocatalytic strategy for aldehyde C–H activation. The acyl radicals generated in this step were arylated with aryl bromides through a well stablished nickel cross-coupling methodology, leading to a variety of interesting aryl ketones in good yields. We also performed computational calculations to shine light in the HAT step energetics and determined an optimized geometry for the transition state, showing that the hydrogen atom transfer between aldehydes and DABCO is a mildly endergonic, yet sufficiently fast step. The same calculations were performed with quinuclidine, for comparison of both catalysts and the differences are discussed.

  在这里，我们提出了一种直接应用DABCO的方法，DABCO是一种廉价且广泛可获得的有机碱，作为光催化策略中醛的C-H活化的氢原子转移（HAT）抽取剂。在这一步骤中生成的酰基自由基通过一种成熟的镍交叉偶联方法与芳基溴化物芳基化，产生各种有趣的芳基酮，收率良好。我们还进行了计算计算，以阐明HAT步骤的能量学，并确定了过渡态的优化几何构型，表明醛和DABCO之间的氢原子转移是一个轻微的能量吸收过程，但足够快速。为了比较两种催化剂，我们还对喹啉进行了相同的计算，并讨论了它们之间的差异。
• HETEROCYCLIC CETP INHIBITORS
  申请人：Salvati E. Mark

  公开号：US20070161685A1

  公开（公告）日：2007-07-12

  Compounds of formula Ia and Ib wherein A, B, C and R 1 are described herein.

  式Ia和Ib的化合物 其中A、B、C和R1 如本文所述。
• Cross metathesis of allyl alcohols: how to suppress and how to promote double bond isomerization
  作者：Bernd Schmidt、Sylvia Hauke

  DOI：10.1039/c3ob40167g

  日期：——

  formation of ketones, resulting from uncontrolled and undesired double bond isomerization. By conducting the CM in the presence of phenol, the catalyst loading and the reaction time required for quantiative conversion can be reduced, and isomerization can be suppressed. On the other hand, consecutive isomerization can be deliberately promoted by evaporating excess methyl acrylate after completing cross

  在标准条件下，烯丙醇和 丙烯酸甲酯伴随着由于不受控制和不希望的双键异构化导致的酮的形成。通过在以下人员在场的情况下执行CM苯酚，可以减少定量转化所需的催化剂载量和反应时间，并且可以抑制异构化。另一方面，通过过量蒸发可以有意地促进连续的异构化。丙烯酸甲酯 完成交叉复分解后，并添加碱或硅烷作为化学触发剂。
• Michael additions of hydrazones for carbon–carbon bond formation
  作者：Jack E. Baldwin、Robert M. Adlington、Jeffrey C. Bottaro、Ashok U. Jain、Jayant N. Kolhe、Matthew W. D. Perry、Ian M. Newington

  DOI：10.1039/c39840001095

  日期：——

  The lithium salts of t-butyl-and trityl-hydrazones react with methyl crotonate to form C-trapped azo-esters and similar products were observed from a thermal ene-reaction of aldehyde t-butylhydrazones with methyl acrylate or acrylonitrile, and aldehyde phenylhydrazones with methyl acrylate; these products can be diverted into synthetically useful γ-keto-esters, γ-keto-nitriles, saturated esters, γ

  叔丁基hydr和三苯甲基-的锂盐与巴豆酸甲酯反应形成C捕获的偶氮酯，并且通过醛叔丁基hydr与丙烯酸甲酯或丙烯腈的热烯反应，以及醛苯hydr与丙烯的热烯反应观察到类似的产物。丙烯酸甲酯 这些产品可以分为合成有用的γ-酮酯，γ-酮腈，饱和酯，γ-烷基-2-吡咯烷酮和γ-氨基酯。
• Carbonylation of olefins
  申请人：SHELL INTERNATIONALE RESEARCH MAATSCHAPPIJ B.V.

  公开号：EP0495547A2

  公开（公告）日：1992-07-22

  The invention relates to a process for the monocarbonylation of optionally substituted olefinically unsaturated compounds by reaction with carbon monoxide and a coreactant in the presence of a catalyst system comprising: a) a source of palladium cations, b) a source of bidentate diphosphine, and c) a source of anions, characterized in that the diphosphine is selected from the group of diphosphines of formula I,         R¹R²P-X-PR³R⁴   (I) wherein R¹, R², R³ and R⁴ independently represent an optionally substituted aliphatic group, or R¹ and R² together and/or R³ and R⁴ together represent an optionally substituted bivalent aliphatic group, and X represents a bivalent bridging group containing from 1 to 10 atoms in the bridge, to produce various carbonyl compounds including aldehydes, ketones, esters, and amides. The invention also relates to certain catalyst systems useful in this reaction.

  本发明涉及一种在催化剂体系存在下，通过与一氧化碳和核心反应物反应，对任选取代的烯烃类不饱和化合物进行单羰基化的工艺，该催化剂体系包括 a) 钯阳离子源、 b) 双叉二膦源，以及 c) 阴离子源、 其特征在于，二膦选自式 I 的二膦组、 r¹r²p-x-pr³r⁴ (i) 其中 R¹、R²、R³ 和 R⁴ 各自代表任选取代的脂肪族基团，或 R¹ 和 R² 共同和/或 R³ 和 R⁴ 共同代表任选取代的二价脂肪族基团，X 代表桥中含有 1 至 10 个原子的二价桥基，从而生成各种羰基化合物，包括醛、酮、酯和酰胺。本发明还涉及某些用于该反应的催化剂体系。