(S)-9-cycloheptyl-2-methylnonanal | 1206717-12-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: (S)-9-cycloheptyl-2-methylnonanal
• CAS: 1206717-12-5
• 化学式: C₁₇H₃₂O
• 分子量: 252.44
• InChiKey: FWHLNQJAIXCINP-INIZCTEOSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.52
• 重原子数：
  18.0
• 可旋转键数：
  9.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.94
• 拓扑面积：
  17.07
• 氢给体数：
  0.0
• 氢受体数：
  1.0

反应信息

• 作为反应物：
  描述：

  膦酰基乙酸甲酯二乙酯 、 (S)-9-cycloheptyl-2-methylnonanal 在 sodium hydride 作用下， 以 四氢呋喃 、 mineral oil 为溶剂， 反应 0.33h， 生成 、 (S,E)-methyl 11-cycloheptyl-4-methylundec-2-enoate
  参考文献：
  名称：

  Identification of (S)-11-cycloheptyl-4-methylundecanoic acid in acylphosphatidylglycerol from Alicyclobacillus acidoterrestris

  摘要：

  A method is described for the identification of molecular species of acylphosphatidylglycerols containing a branched cyclo fatty acid ((S)-11-cycloheptyl-4-methylundecanoic acid; brc19:0) from Alicyclobacillus acidoterrestris and its identification as picolinyl ester by means of GC-MS. The combination of TLC, negative RP-HPLC-ESI-MS/MS, enzymatic hydrolysis, and CC-MS was used to identify unusual molecular species of acylphosphatidylglycerols with cyclic and branched FA. The acid, brc19:0, was also synthesized to unambiguously confirm its structure. According to feeding experiments with (13)C-labeled propionate, the C(3) internal unit (branched methyl) of brc19:0 is assembled from propionate and not from methionine. (C) 2009 Elsevier Ireland Ltd. All rights reserved.

  DOI：

  10.1016/j.chemphyslip.2009.02.001
• 作为产物：
  描述：

  (S)-9-cycloheptyl-2-methylnonan-1-ol 在 草酰氯 、 二甲基亚砜 、 三乙胺 作用下， 以 二氯甲烷 为溶剂， 生成 (S)-9-cycloheptyl-2-methylnonanal
  参考文献：
  名称：

  Identification of (S)-11-cycloheptyl-4-methylundecanoic acid in acylphosphatidylglycerol from Alicyclobacillus acidoterrestris

  摘要：

  A method is described for the identification of molecular species of acylphosphatidylglycerols containing a branched cyclo fatty acid ((S)-11-cycloheptyl-4-methylundecanoic acid; brc19:0) from Alicyclobacillus acidoterrestris and its identification as picolinyl ester by means of GC-MS. The combination of TLC, negative RP-HPLC-ESI-MS/MS, enzymatic hydrolysis, and CC-MS was used to identify unusual molecular species of acylphosphatidylglycerols with cyclic and branched FA. The acid, brc19:0, was also synthesized to unambiguously confirm its structure. According to feeding experiments with (13)C-labeled propionate, the C(3) internal unit (branched methyl) of brc19:0 is assembled from propionate and not from methionine. (C) 2009 Elsevier Ireland Ltd. All rights reserved.

  DOI：

  10.1016/j.chemphyslip.2009.02.001