sodium 4,6-dioxoheptanoate | 135884-28-5

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: sodium 4,6-dioxoheptanoate
• CAS: 135884-28-5
• 化学式: C₇H₉O₄*Na
• 分子量: 180.136
• InChiKey: LEUTUVIOQBTXRL-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -3.93
• 重原子数：
  12.0
• 可旋转键数：
  5.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  74.27
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  4,6-二氧代庚酸 在 sodium hydroxide 作用下， 以 water-d2 、 水 为溶剂， 生成 sodium 4,6-dioxoheptanoate
  参考文献：
  名称：

  Solution Structure of Succinylacetone, An Unsymmetrical β-Diketone, As Studied by ¹³C NMR and GIAO−DFT Calculations

  摘要：

  The enolization degrees of succinylacetone, an important heme biosynthesis inhibitor, have been determined in CDCl3 and water solutions using H-1 NMR. The solution structures of SA have been investigated using a combined NMR/theoretical [GIAO DFT PBE1PBE/16-311++G(2d, p) PCM] approach. The populations of both enolic forms undergoing enol-enol equilibriums for SA and a series of unsymmetrical beta-diketones have been established by a quantitative comparison of the experimental C-13 NMR chemical shifts and calculated shielding constants. Moreover, using the same method and considering various trial structures differing in conformation and/or hydration of neutral SA molecule as well as its monoanion and dianion the structures of the most abundant species being present in the investigated water solutions have been deduced.

  DOI：

  10.1021/jo901673j