(S)-4-甲基己酸乙酯 | 6210-80-6

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 中文名称: (S)-4-甲基己酸乙酯
• 英文名称: ethyl (S)-4-methylhexanoate
• 英文别名: (+)-(2-Methyl-butyl)-essigsaeure-ethylester；(S)-4-methyl-hexanoic acid ethyl ester；(+)(S)-4-methyl-caproic acid ethyl ester；(+)(S)-4-Methyl-capronsaeure-aethylester；(S)-4-Methyl-hexansaeure-aethylester；ethyl (4S)-4-methylhexanoate
• CAS: 6210-80-6
• 化学式: C₉H₁₈O₂
• 分子量: 158.241
• InChiKey: XLBBXJVJKKWJTQ-QMMMGPOBSA-N

物化性质

• 沸点：
  180.0±0.0 °C(Predicted)
• 密度：
  0.874±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  11
• 可旋转键数：
  6
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.89
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  (S)-4-甲基己酸乙酯 在 lithium aluminium tetrahydride 作用下， 以 乙醚 为溶剂， 反应 1.0h， 生成 (S)-(+)-4-甲基-1-己醇
  参考文献：
  名称：

  Novel Caprolactones from a Marine Streptomycete

  摘要：

  Two new caprolactones, (R)-10-methyl-6-undecanolide (1) and (6R,10S)-10-methyl-6-dodecanolide (2), were identified in the lipid extract of a marine streptomycete (isolate B6007). Their structures were proposed on the basis of GC-MS experiments and proved by synthesis. The absolute configuration of the compounds was established by comparison of the natural and synthetic stereoisomers using chiral gas chromatography. These caprolactones show a moderate phytotoxicity and a promising activity against cancer cells with concomitant low general cytotoxicity.

  DOI：

  10.1021/np030321z
• 作为产物：
  描述：

  (S)-(+)-2-甲基溴丁烷 在 硫酸 、 sodium 作用下， 以 乙醇 为溶剂， 生成 (S)-4-甲基己酸乙酯
  参考文献：
  名称：

  Thakar,K.A.; Pathak,U.S., Journal of the Indian Chemical Society, 1965, vol. 42, p. 109 - 111

  摘要：

  DOI：

文献信息

• Agent for treating hepato biliary diseases
  申请人：R-TECH UENO, LTD.

  公开号：EP0690049A2

  公开（公告）日：1996-01-03

  The object of the present invention is to provide a pharmaceutical composition for treatment of hepato·biliary disease reduced in side effect such as diarrhea, which comprises 16,16-difluoro-15-keto-PGs having at least one methyl group or ethyl group on the carbon atom at the 17- or 18-position or adjacent to the terminal methyl group of ω-chain as an essential component.

  本发明的目的是提供一种用于治疗肝胆疾病的药物组合物，该药物组合物的基本成分是16,16-二氟-15-酮-PGs，其在ω-链的17位或18位碳原子上或邻近末端甲基的碳原子上至少有一个甲基或乙基。
• Levene; Marker, Journal of Biological Chemistry, 1932, vol. 95, p. 15
  作者：Levene、Marker

  DOI：——

  日期：——
• Levene; Marker, Journal of Biological Chemistry, 1931, vol. 91, p. 418
  作者：Levene、Marker

  DOI：——

  日期：——
• MACROCYCLIC THERAPEUTIC AGENTS, METHODS OF MANUFACTURE, AND METHODS OF TREATMENT
  申请人：University of Florida Research Foundation, Incorporated

  公开号：US20170057996A1

  公开（公告）日：2017-03-02

  The instant invention describes macrocyclic compounds having therapeutic activity, and the mechanism and methods of treating disorders such as autoimmune diseases, inflammation, and cancer, tumors and cell proliferation related disorders.
• US5739161A
  申请人：——

  公开号：US5739161A

  公开（公告）日：1998-04-14