6-phenylhexanoic acid sodium salt | 92410-96-3

• 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: 6-phenylhexanoic acid sodium salt
• 英文别名: Sodium;6-phenylhexanoate；sodium;6-phenylhexanoate
• CAS: 92410-96-3
• 化学式: C₁₂H₁₅O₂*Na
• 分子量: 214.24
• InChiKey: XOOXPUYSFVRKMX-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -1.46
• 重原子数：
  15
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  40.1
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  苯已酸 在 sodium hydroxide 作用下， 以 乙醇 为溶剂， 反应 8.0h， 生成 6-phenylhexanoic acid sodium salt
  参考文献：
  名称：

  Effects of Structure Variation on Solution Properties of Hydrotropes: Phenyl versus Cyclohexyl Chain Tips

  摘要：

  The physicochemical behavior of the phenyl-n-alkanoate (PhenCx) and cyclohexyl-n-alkanoate (CyclohexCx) series has been investigated, supporting previous work on the understanding of hydrotropes (Hopkins Hatzopoulos, M.; Eastoe, J.; Dowding, P.J.; Rogers, S. E.; Heenan, R; Dyer, R. Langmuir 2011, 27, 12346-12353). Electrical conductivity, surface tension, H-1 NMR, and small-angle neutron scattering (SANS) were used to study adsorption and aggregation in terms of critical aggregation concentration (cac). The PhenCx series exhibited very similar d log(cac)/dn to n-alkylbenzoates (CnBenz), exhibiting two branches of behavior, with a common inflection point at four linear carbons, whereas the CyclohexCx series showed no break point. Electrical conductivity and H-1 NMR concentration scans indicate a difference in physicochemical behavior between higher and lower homologues in both the PhenCx and CyclohexCx series. Surface tension measurements with compounds belonging to either group gave typical Gibbs adsorption profiles, having d log(cac)/dn curves consistent with limiting headgroup areas in the region of (35-55 angstrom(2)) indicating monolayer formation. SANS profiles showed no evidence for aggregates below the electrical conductivity determined cac values, inferring an "on-off" mode of aggregation. Analyses of SANS profiles was consistent with charged ellipsoidal aggregates, persisting from lower through to higher homologues in both the PhenCx and CyclohexCx series.

  DOI：

  10.1021/la301222m