2-methyl-1-(toluene-4-sulfonyloxy)-heptane | 119992-80-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2-methyl-1-(toluene-4-sulfonyloxy)-heptane
• 英文别名: 2-Methylheptyl 4-methylbenzenesulfonate
• CAS: 119992-80-2
• 化学式: C₁₅H₂₄O₃S
• 分子量: 284.42
• InChiKey: XVMZRSODLMDNHU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.8
• 重原子数：
  19
• 可旋转键数：
  8
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  51.8
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-methyl-1-(toluene-4-sulfonyloxy)-heptane 在 lithium bromide 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以3.9 g的产率得到1-溴-2-甲基庚烷
  参考文献：
  名称：

  松叶蝇性信息素的区域立体化学研究;Diprionnipponica

  摘要：

  1,2,ω-丙酸三甲基癸酯 (ω = 5–9) 的区域异构体和立体异构体是从立体化学纯手性构件中制备的，作为松叶蜂的性信息素候选物；Diprion nipponica。在合成的候选物中，根据其 GC-MS 数据与雌性提取物的 GC-MS 数据的兼容性，发现 (1S,2R,8S)-1,2,8-trimethyldecyl propionate 是 D. nipponica 的性信息素，及其在野外生物测定中显着的高信息素活性。合成化合物的现场生物测定还表明，(1S,2R,8R)-1,2,8-丙酸三甲基癸酯、(1S,2R,7S)-1,2,7-丙酸三甲酯和 (1S,2R, 6S)-1,2,6-trimethyldecyl propionate 可以作为信息素模拟物在一定程度上吸引雄性锯蝇。

  DOI：

  10.1246/bcsj.75.111
• 作为产物：
  描述：

  2-甲基庚酸甲酯 在 盐酸 、 lithium aluminium tetrahydride 作用下， 以 吡啶 为溶剂， 反应 9.0h， 生成 2-methyl-1-(toluene-4-sulfonyloxy)-heptane
  参考文献：
  名称：

  Dobner; Elsner; Nuhn, Pharmazie, 1989, vol. 44, # 11, p. 758 - 760

  摘要：

  DOI：

文献信息

• Structure–Odor Correlations in Homologous Series of Alkanethiols and Attempts To Predict Odor Thresholds by 3D-QSAR Studies
  作者：Johannes Polster、Peter Schieberle

  DOI：10.1021/jf506135c

  日期：2015.2.11

  Homologous series of alkane-1-thiols, alkane-2-thiols, alkane-3-thiols, 2-methylalkane-1-thiols, 2-methylalkane-3-thiols, 2-methylalkane-2-thiols, and alkane-1,?-dithiols were synthesized to study the influence of structural changes on odor qualities and odor thresholds. In particular, the odor thresholds were strongly influenced by steric effects: In all homologous series a minimum was observed for thiols with five to seven carbon atoms, whereas increasing the chain length led to an exponential increase in the odor threshold. Tertiary alkanethiols revealed clearly lower odor thresholds than found for primary or secondary thiols, whereas neither a second mercapto group in the molecule nor an additional methyl substitution lowered the threshold. To investigate the impact of the SH group, odor thresholds and odor qualities of thiols were compared to those of the corresponding alcohols and (methylthio)alkanes. Replacement of the SH group by an OH group as well as S-methylation of the thiols significantly increased the odor thresholds. By using comparative molecular field analysis, a 3D quantitative structureactivity relationship model was created, which was able to simulate the odor thresholds of alkanethiols in good agreement with the experimental results. NMR and mass spectrometric data for 46 sulfur-containing compounds are additionally supplied.
• PYRIMIDINE AND PYRIDINE DERIVATIVES AND THEIR PHARMACEUTICAL USE AND COMPOSITIONS
  申请人：Pfizer Inc.

  公开号：EP2185537A1

  公开（公告）日：2010-05-19
• US5750540A
  申请人：——

  公开号：US5750540A

  公开（公告）日：1998-05-12
• [EN] PYRIMIDINE AND PYRIDINE DERIVATIVES AND THEIR PHARMACEUTICAL USE AND COMPOSITIONS<br/>[FR] DÉRIVÉS DE PYRIMIDINE ET DE PYRIDINE ET LEUR UTILISATION PHARMACEUTIQUE ET LEURS COMPOSITIONS
  申请人：PFIZER

  公开号：WO2009016498A1

  公开（公告）日：2009-02-05

  The prsent invention relates to compounds of Formula (I) and pharmaceutically acceptable salts thereof, processes for the preparation of, intermediates used in the preparation of, and compositions containing such compounds and the uses of such compounds as anti-inflammatory agents.
• Dobner; Elsner; Nuhn, Pharmazie, 1989, vol. 44, # 11, p. 758 - 760
  作者：Dobner、Elsner、Nuhn

  DOI：——

  日期：——