ethyl 2-butyl-3-oxooctanoate | 96610-59-2

• 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: ethyl 2-butyl-3-oxooctanoate
• CAS: 96610-59-2
• 化学式: C₁₄H₂₆O₃
• 分子量: 242.359
• InChiKey: VYTUQQBCZVJABM-UHFFFAOYSA-N

物化性质

• 沸点：
  279.8±8.0 °C(Predicted)
• 密度：
  0.929±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  17
• 可旋转键数：
  11
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.86
• 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：

  ethyl 2-butyl-3-oxooctanoate 在 正丁基锂 、 4 A molecular sieve 、 sodium hydride 、 对甲苯磺酸 作用下， 以 甲苯 为溶剂， 反应 18.0h， 生成 3,5-二丁基-4-羟基-6-戊基吡喃-2-酮
  参考文献：
  名称：

  Inhibition of human leukocyte elastase, porcine pancreatic elastase, and chymotrypsin by elasnin and other 4-hydroxy-2-pyrones

  摘要：

  Elasnin and 15 related 4-hydroxy-2-pyrones have been assayed for in vitro inhibition of human leukocyte elastase, porcine pancreatic elastase, and bovine chymotrypsin. Inhibition constants for HL elastase range from 0.1 to 10 mM. The principal determinant of potency against the elastases is probably the substituent at position 3, which may account for the observed strong homology between the elastases in their inhibition by these compounds. Acetylation of the 4-hydroxy group has no effect on inhibition. The inhibition is noncovalent; there is no evidence of enzyme acylation by these pyrones.

  DOI：

  10.1021/jm00150a013
• 作为产物：
  描述：

  正己酸乙酯 在 sodium ethanolate 作用下， 90.0~95.0 ℃ 、10.67 kPa 条件下， 生成 ethyl 2-butyl-3-oxooctanoate
  参考文献：
  名称：

  Briese; McElvain, Journal of the American Chemical Society, 1933, vol. 55, p. 1699

  摘要：

  DOI：

文献信息

• Briese; McElvain, Journal of the American Chemical Society, 1933, vol. 55, p. 1699
  作者：Briese、McElvain

  DOI：——

  日期：——
• Inhibition of human leukocyte elastase, porcine pancreatic elastase, and chymotrypsin by elasnin and other 4-hydroxy-2-pyrones
  作者：Robin W. Spencer、Leslie J. Copp、Jurg R. Pfister

  DOI：10.1021/jm00150a013

  日期：1985.12

  Elasnin and 15 related 4-hydroxy-2-pyrones have been assayed for in vitro inhibition of human leukocyte elastase, porcine pancreatic elastase, and bovine chymotrypsin. Inhibition constants for HL elastase range from 0.1 to 10 mM. The principal determinant of potency against the elastases is probably the substituent at position 3, which may account for the observed strong homology between the elastases in their inhibition by these compounds. Acetylation of the 4-hydroxy group has no effect on inhibition. The inhibition is noncovalent; there is no evidence of enzyme acylation by these pyrones.
• A short synthesis of elasnin
  作者：Robert L. Shone、James R. Deason、Masateru Miyano

  DOI：10.1021/jo00352a035

  日期：1986.1