4-cyano-2-(ethoxycarbonyl)-2-methylbutanoic acid ethyl ester | 10444-11-8

• 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: 4-cyano-2-(ethoxycarbonyl)-2-methylbutanoic acid ethyl ester
• 英文别名: 2-(2-Cyan-ethyl)-2-methyl-malonsaeure-diethylester；2-Methyl-2-cyanoaethyl-propandisaeure-di-aethylester；(2-cyano-ethyl)-methyl-malonic acid diethyl ester；(2-Cyan-aethyl)-methyl-malonsaeure-diaethylester；Diethyl(2-cyanoethyl)(methyl)propanedioate；diethyl 2-(2-cyanoethyl)-2-methylpropanedioate
• CAS: 10444-11-8
• 化学式: C₁₁H₁₇NO₄
• 分子量: 227.26
• InChiKey: BQSALDLABOZEBA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  16
• 可旋转键数：
  8
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.73
• 拓扑面积：
  76.4
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  4-cyano-2-(ethoxycarbonyl)-2-methylbutanoic acid ethyl ester 生成 4-carboethoxypentanenitrile
  参考文献：
  名称：

  Kariyone,K., Chemical and pharmaceutical bulletin, 1960, vol. 8, p. 1110 - 1113

  摘要：

  DOI：
• 作为产物：
  描述：

  丙烯腈 、 甲基丙二酸二乙酯 在 1,4-二氧六环 、 trimethylanilinium methoxide 作用下， 生成 4-cyano-2-(ethoxycarbonyl)-2-methylbutanoic acid ethyl ester
  参考文献：
  名称：

  Smrt; Sorm, Chemicke Listy, 1952, vol. 46, p. 164,165

  摘要：

  DOI：

文献信息

• Cobalt carbonyl-mediated Michael addition: direct synthesis of esters containing other functional groups from activated olefins
  作者：Attila Sisak、Ferenc Ungvary、Laszlo Marko

  DOI：10.1021/jo00295a049

  日期：1990.4
• Nallet, Jean-Pierre; Megard, Anne-Lise; Dreux, Jacques, Bulletin de la Societe Chimique de France, 1996, vol. 133, # 5, p. 491 - 500
  作者：Nallet, Jean-Pierre、Megard, Anne-Lise、Dreux, Jacques

  DOI：——

  日期：——
• Colonge,J. et al., Bulletin de la Societe Chimique de France, 1966, p. 2005 - 2011
  作者：Colonge,J. et al.

  DOI：——

  日期：——
• 340. The preparation of α-substituted glutaric acids
  作者：M. F. Ansell、D. H. Hey

  DOI：10.1039/jr9500001683

  日期：——
• Ground Water Flow Analysis of a Mid-Atlantic Outer Coastal Plain Watershed, Virginia, U.S.A.
  作者：Michael A. Robinson、William G. Reay

  DOI：10.1111/j.1745-6584.2002.tb02497.x

  日期：2002.3

  AbstractModels for ground water flow (MODFLOW) and particle tracking (MODPATH) were used to determine ground water flow patterns, principal ground water discharge and recharge zones, and estimates of ground water travel times in an unconfined ground water system of an outer coastal plain watershed on the Delmarva Peninsula, Virginia. By coupling recharge and discharge zones within the watershed, flowpath analysis can provide a method to locate and implement specific management strategies within a watershed to reduce ground water nitrogen loading to surface water. A monitoring well network was installed in Eyreville Creek watershed, a first‐order creek, to determine hydraulic conductivities and spatial and temporal variations in hydraulic heads for use in model calibration. Ground water flow patterns indicated the convergence of flow along the four surface water features of the watershed; primary discharge areas were in the noontide portions of the watershed. Ground water recharge zones corresponded to the surface water features with minimal development of a regional ground water system. Predicted ground water velocities varied between < 0.01 to 0.24 m/day, with elevated values associated with discharge areas and areas of convergence along surface water features. Some ground water residence times exceeded 100 years, although average residence times ranged between 16 and 21 years; approximately 95% of the ground water resource would reflect land use activities within the last 50 years.