methyl 5-methoxy-4H-pyran-4-one-2-carboxylate | 75931-86-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡喃
• 英文名称: methyl 5-methoxy-4H-pyran-4-one-2-carboxylate
• 英文别名: Dimethyl komenat；5-methoxy-4-oxo-4H-pyran-2-carboxylic acid methyl ester；5-Methoxy-4-oxo-4H-pyran-2-carbonsaeure-methylester；Methyl 5-methoxy-4-oxopyran-2-carboxylate；methyl 5-methoxy-4-oxopyran-2-carboxylate
• CAS: 75931-86-1
• 化学式: C₈H₈O₅
• 分子量: 184.149
• InChiKey: CUQYMLANXFWOEU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.4
• 重原子数：
  13
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  61.8
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  甲醇 、 2-Cyano-5-methoxy-γ-pyron 在 盐酸 作用下， 生成 methyl 5-methoxy-4H-pyran-4-one-2-carboxylate
  参考文献：
  名称：

  Pyrones: V—The mass spectra and fragmentation mechanisms of some 3(5)-methoxy-4-pyrones

  摘要：

  AbstractThe mass spectra of methyl kojate (2‐hydroxymethyl‐5‐methoxy‐4H‐pyran‐4‐one), two deuterated analogues and 14 related 3(5)‐methoxy‐4‐pyrones have been studied. These compounds fragment according to a common mechanism, initiated by primary rearrangement of the molecular ion(s). Guidelines which indicate the presence of 3(5)‐methoxy‐4‐pyrones and allow structural determinations to be made from their mass spectra are presented. For the majority of substituents studied, the nature of the substituent has no major effect upon the fragmentation pattern; the cyano group does. The hydroxy counterparts of the above compounds are readily converted for analysis by simple methylation.

  DOI：

  10.1002/oms.1210150110

文献信息

• Aida, Journal of the Agricultural Chemical Society of Japan, 1955, vol. 19, p. 97,101
  作者：Aida

  DOI：——

  日期：——
• Yabuta, Journal of the Chemical Society, 1924, vol. 125, p. 584
  作者：Yabuta

  DOI：——

  日期：——
• Fukushima, Yakugaku Zasshi/Journal of the Pharmaceutical Society of Japan, 1957, vol. 77, p. 383,385
  作者：Fukushima

  DOI：——

  日期：——
• Fukushima; Mori, Yakugaku Zasshi, 1957, vol. 77, p. 380
  作者：Fukushima、Mori

  DOI：——

  日期：——
• Pyrones: V—The mass spectra and fragmentation mechanisms of some 3(5)-methoxy-4-pyrones
  作者：David L. McGillivray、Gerald A. Poulton

  DOI：10.1002/oms.1210150110

  日期：1980.1

  AbstractThe mass spectra of methyl kojate (2‐hydroxymethyl‐5‐methoxy‐4H‐pyran‐4‐one), two deuterated analogues and 14 related 3(5)‐methoxy‐4‐pyrones have been studied. These compounds fragment according to a common mechanism, initiated by primary rearrangement of the molecular ion(s). Guidelines which indicate the presence of 3(5)‐methoxy‐4‐pyrones and allow structural determinations to be made from their mass spectra are presented. For the majority of substituents studied, the nature of the substituent has no major effect upon the fragmentation pattern; the cyano group does. The hydroxy counterparts of the above compounds are readily converted for analysis by simple methylation.