3-(toluene-4-sulfonyloxy)-hexane | 4458-90-6

• 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: 3-(toluene-4-sulfonyloxy)-hexane
• 英文别名: Hexan-3-yl 4-methylbenzene-1-sulfonate；hexan-3-yl 4-methylbenzenesulfonate
• CAS: 4458-90-6
• 化学式: C₁₃H₂₀O₃S
• 分子量: 256.366
• InChiKey: HPMFKSDFVPBLQX-UHFFFAOYSA-N

物化性质

• 沸点：
  358.6±11.0 °C(Predicted)
• 密度：
  1.082±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  17
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  51.8
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2905199090

反应信息

• 作为反应物：
  描述：

  3-(toluene-4-sulfonyloxy)-hexane 在 sodium iodide 作用下， 以 丙酮 为溶剂， 反应 18.0h， 以1.17 g的产率得到3-碘己烷
  参考文献：
  名称：

  摘要：

  Products of reactions of tert-butylated pyrocatechols with alkyl radicals were studied. The major products formed upon gamma-irradiation of deaerated solutions of 4-tert-butyl- and 3,5-di-tert-butylpyrocatechol in hexane and cyclohexane are monoalkyl ethers, which were identified by NMR spectroscopy (H-1, C-13, H-1-H-1 NOESY technique) and gas chromatography-mass spectrometry.

  DOI：

  10.1023/a:1024905903115
• 作为产物：
  描述：

  3-己醇 、 对甲苯磺酰氯 在 吡啶 作用下， 以3.95 g的产率得到3-(toluene-4-sulfonyloxy)-hexane
  参考文献：
  名称：

  摘要：

  Products of reactions of tert-butylated pyrocatechols with alkyl radicals were studied. The major products formed upon gamma-irradiation of deaerated solutions of 4-tert-butyl- and 3,5-di-tert-butylpyrocatechol in hexane and cyclohexane are monoalkyl ethers, which were identified by NMR spectroscopy (H-1, C-13, H-1-H-1 NOESY technique) and gas chromatography-mass spectrometry.

  DOI：

  10.1023/a:1024905903115

文献信息

• Polyol ether derivatives and production methods therefor
  申请人：KAO CORPORATION

  公开号：EP0696564A1

  公开（公告）日：1996-02-14

  Polyol ether derivatives, a method for producing the polyol ether derivatives, and a working fluid composition for a refrigerating machine containing a hydrofluorocarbon and a refrigeration oil containing the polyol ether derivatives as a base oil.

  多元醇醚衍生物、生产多元醇醚衍生物的方法，以及用于制冷机的工作液组合物，其中含有氢氟碳化合物和作为基础油的含有多元醇醚衍生物的冷冻油。
• Laser markable compositions, materials and documents
  申请人：AGFA-GEVAERT

  公开号：US10286707B2

  公开（公告）日：2019-05-14

  A color laser markable composition includes at least a first and a second Diffusion Hindered Molecular Assembly (DHMA), each including a leuco dye and, respectively, a first and second sensitizer. With the laser markable composition, at least two different colors may be formed in a single layer.

  一种彩色激光可标记组合物至少包括第一和第二扩散受阻分子组装体（DHMA），每种组合物都包括一种白基染料以及第一和第二敏化剂。使用这种激光可标记组合物，可在单层中形成至少两种不同的颜色。
• 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.
• Mechanisms of elimination reactions. XVI. Stereochemistry of elimination from 2- and 3-hexyltrimethylammonium ions. An explanation of the syn-anti dichotomy
  作者：William H. Saunders、David Scott Bailey

  DOI：10.1021/ja00726a029

  日期：1970.11
• SUBSTITUTED PORPHYRINS
  申请人：Duke University

  公开号：EP1718201B1

  公开（公告）日：2016-09-14