1,5-二溴-2,2-二甲基戊烷 | 81649-84-5

• 分子结构分类: 有机化合物 - 有机卤素化合物 - 有机溴化物
• 中文名称: 1,5-二溴-2,2-二甲基戊烷
• 英文名称: 1,5-dibromo-2,2-dimethylpentane
• CAS: 81649-84-5
• 化学式: C₇H₁₄Br₂
• 分子量: 257.996
• InChiKey: QUSOWLBEIYVWOD-UHFFFAOYSA-N

物化性质

• 沸点：
  241.6±8.0 °C(predicted)
• 密度：
  1.513±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  9
• 可旋转键数：
  4
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为反应物：
  描述：

  1,5-二溴-2,2-二甲基戊烷 在 sodium sulfide 作用下， 以 乙醇 为溶剂， 反应 24.0h， 以75%的产率得到3,3-dimethylthiane
  参考文献：
  名称：

  Dependence of the γ carbon-13 shielding effect on electronegativity

  摘要：

  AbstractThree γ effects on 13C shielding in 3,3‐dimethylheteracyclohexanes as a function of the hetero‐atom X have been examined. The γ‐anti effect on the equatorial 3‐methyl group is small in absolute magnitude but strongly dependent on the polar properties of X. The plot of the 13C shielding of this carbon vs the electronegativity of X is linear, with a slope of −5.8 ppm/electronegativity unit. The γ‐gauche effects on the axial 3‐methyl group and on the 4‐carbon are large in absolute magnitude but have quite different dependences on the polar properties of X. Whereas the shielding of the 4‐carbon exhibits a linear dependence on electronegativity (slope −3.5), the axial 3‐methyl group shows little dependence (slope crudely −0.7), even though the geometric relationship between X and either carbon is almost the same. Neither gauche carbon shielding appears to be related to the steric properties of X. The polar component of both the γ‐anti effect and the γ‐gauche effect is interpreted as arising from overlap of appropriately positioned parallel orbitals. For the anti case, the pathway is the familiar zigzag arrangement of bonds. For the gauche case, the pathway may be either through space (the orbitals would be only on X and C‐α; for the 4‐carbon, this interaction would be through the center of the ring) or through bonds (there are parallel axial orbitals on all four atoms). The absence of a significant polar effect for the axial 3‐methyl group suggests that the gauche interaction requires a rigid pathway. The polar component of the general γ‐gauche effect is superimposed upon a larger contribution that is essentially independent of the nature of X and may be associated with the removal of the hydrogen on the β‐carbon and replacement with the γ‐X group.

  DOI：

  10.1002/mrc.1270170410
• 作为产物：
  描述：

  2,2-二甲基戊二酸 在 lithium aluminium tetrahydride 、 溴 、 三苯基膦 作用下， 以 乙醚 、 N,N-二甲基甲酰胺 为溶剂， 反应 32.0h， 生成 1,5-二溴-2,2-二甲基戊烷
  参考文献：
  名称：

  Dependence of the γ carbon-13 shielding effect on electronegativity

  摘要：

  AbstractThree γ effects on 13C shielding in 3,3‐dimethylheteracyclohexanes as a function of the hetero‐atom X have been examined. The γ‐anti effect on the equatorial 3‐methyl group is small in absolute magnitude but strongly dependent on the polar properties of X. The plot of the 13C shielding of this carbon vs the electronegativity of X is linear, with a slope of −5.8 ppm/electronegativity unit. The γ‐gauche effects on the axial 3‐methyl group and on the 4‐carbon are large in absolute magnitude but have quite different dependences on the polar properties of X. Whereas the shielding of the 4‐carbon exhibits a linear dependence on electronegativity (slope −3.5), the axial 3‐methyl group shows little dependence (slope crudely −0.7), even though the geometric relationship between X and either carbon is almost the same. Neither gauche carbon shielding appears to be related to the steric properties of X. The polar component of both the γ‐anti effect and the γ‐gauche effect is interpreted as arising from overlap of appropriately positioned parallel orbitals. For the anti case, the pathway is the familiar zigzag arrangement of bonds. For the gauche case, the pathway may be either through space (the orbitals would be only on X and C‐α; for the 4‐carbon, this interaction would be through the center of the ring) or through bonds (there are parallel axial orbitals on all four atoms). The absence of a significant polar effect for the axial 3‐methyl group suggests that the gauche interaction requires a rigid pathway. The polar component of the general γ‐gauche effect is superimposed upon a larger contribution that is essentially independent of the nature of X and may be associated with the removal of the hydrogen on the β‐carbon and replacement with the γ‐X group.

  DOI：

  10.1002/mrc.1270170410

文献信息

• ORGANO-1-OXA-4-AZONIUM CYCLOHEXANE COMPOUNDS
  申请人：UOP LLC

  公开号：US20160159760A1

  公开（公告）日：2016-06-09

  Novel 1-oxa-4-azonium cyclohexane salts are described. These compounds can be used as structure directing agents, and they overcome many of the typical problems associated with OSDA synthesis and subsequent zeolite synthesis. Methods for synthesis of the 1-oxa-4-azonium cyclohexane salts from a variety of starting materials are also described. A substituted hydrocarbon is added to water to form a mixture, and a 1-oxa-4-azacyclohexane derivative is then added. The reaction mixture stirred until a solution containing the 1-oxa-4-azonium cyclohexane salt is obtained.

  描述了新型的1-oxa-4-azonium环己烷盐。这些化合物可用作结构导向剂，并且克服了与OSDA合成和随后的沸石合成相关许多典型问题。还描述了从各种起始材料合成1-oxa-4-azonium环己烷盐的方法。 将取代的烃加入水中形成混合物，然后加入1-oxa-4-azacyclohexane衍生物。搅拌反应混合物，直到获得含有1-oxa-4-azonium环己烷盐的溶液。
• NMR Spectra of Organogermanium Compounds. VI. NMR Spectra and Molecular Mechanics Calculations of 3-Methyl- and 3,3-Dimethylgermacyclohexanes
  作者：Yoshito Takeuchi、Yasuko Ichikawa、Katsumi Tanaka、Norihiro Kakimoto

  DOI：10.1246/bcsj.61.2875

  日期：1988.8

  Several 3-methyl- or 3,3-dimethylgermacyclohexanes were prepared and their 13C and 73Ge NMR spectra were determined. Steric energies for all of stereoisomers of some of these germacyclohexanes were calculated by MM2 program. The effect of axial 3-methyl group of germacyclohexanes upon its C-5 is much the same with the corresponding effect in cyclohexanes, and is much smaller than the effect caused by axial methyl on germanium upon C-3,5. A large upfield shift is recorded for germanium nuclei when there is an axial methyl on C-3 of germacyclohexanes.

  制备了几种 3-甲基或 3,3-二甲基胚芽环己烷，并测定了它们的 13C 和 73Ge NMR 光谱。利用 MM2 程序计算了其中一些胚芽环己烷所有立体异构体的立体能。胚芽环己烷的轴向 3-甲基对其 C-5 的影响与环己烷中的相应影响基本相同，比锗的轴向甲基对 C-3,5 的影响要小得多。当锗环己烷的 C-3 上存在轴向甲基时，锗核会发生较大的上场偏移。
• ZEOLITES USING AN ORGANO-1-OXA-4-AZONIUMCYCLOHEXANE COMPOUND
  申请人：UOP LLC

  公开号：EP3227233A1

  公开（公告）日：2017-10-11
• US9522896B2
  申请人：——

  公开号：US9522896B2

  公开（公告）日：2016-12-20
• [EN] ZEOLITES USING AN ORGANO-1-OXA-4-AZONIUMCYCLOHEXANE COMPOUND<br/>[FR] ZÉOLITES UTILISANT UN COMPOSÉ D'ORGANO-1-OXA-4-AZONIUMCYCLOHEXANE
  申请人：UOP LLC

  公开号：WO2016089735A1

  公开（公告）日：2016-06-09

  A method for synthesizing a zeolite is described. The method may include the steps of: (a) preparing an aqueous mixture comprising water, a substituted hydrocarbon, and a 1-oxa-4-azacyclohexane derivative; (b) reacting the aqueous mixture; (c) obtaining a solution comprising an organo-1-oxa-4-azoniumcyclohexane compound; (d) ) forming a reaction mixture comprising reactive sources of Al, and Si, and the solution; and (e) heating the reaction mixture to form the zeolite.