(2-ethyl-hexyl)-hexyl-amine | 184244-44-8

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: (2-ethyl-hexyl)-hexyl-amine
• 英文别名: 2-ethyl-N-hexylhexan-1-amine
• CAS: 184244-44-8
• 化学式: C₁₄H₃₁N
• mdl: MFCD11179695
• 分子量: 213.407
• InChiKey: MRGZIFPRKXQYFD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.3
• 重原子数：
  15
• 可旋转键数：
  11
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  12
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  (2-ethyl-hexyl)-hexyl-amine 、 二氯亚甲基二甲基氯化铵 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 4.5h， 以64%的产率得到2,2-dimethyl-1,3-dihexyl-1,3-bis(2-ethylhexyl)guanidin-2-ium chloride
  参考文献：
  名称：

  Exploration of quantitative structure–property relationships (QSPR) for the design of new guanidinium ionic liquids

  摘要：

  Computer-aided design of new guanidinium salts was explored and experimentally tested, en route to the discovery of new ionic liquids. Quantitative structure-property relationships were established to predict the mp of guanidinium salts of four different anionic families (Cl-, BPh4-, Br-, and I-). Models were built with a data set of 101 salts and counterpropagation neural networks. Predictions for an independent test set were obtained with R-2=0.815, and a fivefold cross-validation procedure yielded R-2=0.742. Assisted by the models, six new guanidinium salts were prepared, and the measured melting properties were reasonably in accordance with the predictions. One of the new chloride salts is liquid at room temperature, and three tetraphenylborate salts have mp values lower than those previously available in the data set for that anion. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2007.12.021
• 作为产物：
  描述：

  N-(2-ethylhexyl)-hexanaldimine 在 lithium aluminium tetrahydride 作用下， 以 乙醚 为溶剂， 反应 24.0h， 以1 g的产率得到(2-ethyl-hexyl)-hexyl-amine
  参考文献：
  名称：

  Exploration of quantitative structure–property relationships (QSPR) for the design of new guanidinium ionic liquids

  摘要：

  Computer-aided design of new guanidinium salts was explored and experimentally tested, en route to the discovery of new ionic liquids. Quantitative structure-property relationships were established to predict the mp of guanidinium salts of four different anionic families (Cl-, BPh4-, Br-, and I-). Models were built with a data set of 101 salts and counterpropagation neural networks. Predictions for an independent test set were obtained with R-2=0.815, and a fivefold cross-validation procedure yielded R-2=0.742. Assisted by the models, six new guanidinium salts were prepared, and the measured melting properties were reasonably in accordance with the predictions. One of the new chloride salts is liquid at room temperature, and three tetraphenylborate salts have mp values lower than those previously available in the data set for that anion. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2007.12.021

文献信息

• Exploration of quantitative structure–property relationships (QSPR) for the design of new guanidinium ionic liquids
  作者：Gonçalo V.S.M. Carrera、Luís C. Branco、Joao Aires-de-Sousa、Carlos A.M. Afonso

  DOI：10.1016/j.tet.2007.12.021

  日期：2008.2

  Computer-aided design of new guanidinium salts was explored and experimentally tested, en route to the discovery of new ionic liquids. Quantitative structure-property relationships were established to predict the mp of guanidinium salts of four different anionic families (Cl-, BPh4-, Br-, and I-). Models were built with a data set of 101 salts and counterpropagation neural networks. Predictions for an independent test set were obtained with R-2=0.815, and a fivefold cross-validation procedure yielded R-2=0.742. Assisted by the models, six new guanidinium salts were prepared, and the measured melting properties were reasonably in accordance with the predictions. One of the new chloride salts is liquid at room temperature, and three tetraphenylborate salts have mp values lower than those previously available in the data set for that anion. (C) 2007 Elsevier Ltd. All rights reserved.