hex-2c-en-4-ynal | 34501-87-6

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: hex-2c-en-4-ynal
• 英文别名: (Z)-hex-2-en-4-ynal
• CAS: 34501-87-6
• 化学式: C₆H₆O
• 分子量: 94.113
• InChiKey: NTDJURCPQZXMKS-PLNGDYQASA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  7
• 可旋转键数：
  1
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为产物：
  描述：

  己-2,4-二炔-1-醇 在 palladium on activated charcoal manganese(IV) oxide 、 氢气 作用下， 生成 hex-2c-en-4-ynal
  参考文献：
  名称：

  The elimination of carbon monoxide from molecular ions of phenol and other [C6H6O]+˙ isomers

  摘要：

  AbstractPhenol and five acyclic isomeric compounds have been investigated using electron impact and field ionization techniques, mass analysed ion kinetic energy spectrometry and collision induced dissociation mass analysed ion kinetic energy spectrometry. The kinetic energy release data corresponding to the elimination of carbon monoxide from the molecular ions show that at least two structures of the reactant ion are involved. The electron impact and field ionization collision induced dissociation mass analysed ion kinetic energy spectra indicate that under electron impact conditions, the phenol ion partially isomerizes to another ion structure. An isomerization of about 40% to the structure of cis‐2‐hexen‐4‐yn‐1‐al is in good accordance with the spectral data.

  DOI：

  10.1002/oms.1210170206

文献信息

• Chemistry of (2- and 3-furyl)methylenes and (2- and 3-thienyl)methylenes
  作者：Robert V. Hoffman、Gus. G. Orphanides、Harold Shechter

  DOI：10.1021/ja00493a023

  日期：1978.12