n-hexyl 2-hydroxybutanoate | 162328-62-3

• 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: n-hexyl 2-hydroxybutanoate
• 英文别名: Rac-Hexyl 2-Hydroxybutanoate；hexyl 2-hydroxybutanoate
• CAS: 162328-62-3
• 化学式: C₁₀H₂₀O₃
• 分子量: 188.267
• InChiKey: XNHHSKNFXPNYEB-UHFFFAOYSA-N

物化性质

• 沸点：
  234.5±8.0 °C(Predicted)
• 密度：
  0.965±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  13
• 可旋转键数：
  8
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.9
• 拓扑面积：
  46.5
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  2-羟基正丁酸乙酯 、 正己醇 在 1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene 作用下， 以 四氢呋喃 为溶剂， 以56%的产率得到n-hexyl 2-hydroxybutanoate
  参考文献：
  名称：

  Role of the CAI-1 Fatty Acid Tail in the Vibrio cholerae Quorum Sensing Response

  摘要：

  Quorum sensing is a mechanism of chemical communication among bacteria that enables collective behaviors. In V. cholerae, the etiological agent of the disease cholera, quorum sensing controls group behaviors including virulence factor production and biofilm formation. The major V. cholerae quorum-sensing system consists of the extracellular signal molecule called CAI-1 and its cognate membrane bound receptor called CqsS. Here, the ligand binding activity of CqsS is probed with structural analogues of the natural signal. Enabled by our discovery of a structurally simplified analogue of CAI-1, we prepared and analyzed a focused library. The molecules were designed to probe the effects of conformational and structural changes along the length of the fatty acid tail of CAI-1. Our results, combined with pharmacophore modeling, suggest a molecular basis for signal molecule recognition and receptor fidelity with respect to the fatty acid tail portion of CAI-1. These efforts provide novel probes to enhance discovery of antivirulence agents for the treatment of V. cholerae.

  DOI：

  10.1021/jm300908t

文献信息

• CLEANSING COMPOSITIONS CONTAINING AN ALKANOATE AS CONDITIONER
  申请人：UNILEVER PLC

  公开号：EP0713385B1

  公开（公告）日：1999-03-24
• Compositions and Methods Comprising Boswellia Species
  申请人：Li Dan

  公开号：US20080275117A1

  公开（公告）日：2008-11-06

  In certain aspects the invention features novel compositions and pharmaceutical preparations of the same. In certain embodiments, the compositions comprise α- and/or β-boswellic acid and/or their C-acetates in an amount greater than 65% by weight.
• US4005189A
  申请人：——

  公开号：US4005189A

  公开（公告）日：1977-01-25