2,5-dimethylheptane | 132854-35-4

• 分子结构分类: 有机化合物 - 碳氢化合物 - 饱和烃
• 英文名称: 2,5-dimethylheptane
• 英文别名: 2,5-Dimethyl-heptan
• CAS: 132854-35-4
• 化学式: C₉H₂₀
• mdl: MFCD00048662
• 分子量: 128.258
• InChiKey: HQZHQNKZOYIKQC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 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

ADMET

毒理性

• 副作用

神经毒素 - 急性溶剂综合征

Neurotoxin - Acute solvent syndrome

来源:Haz-Map, Information on Hazardous Chemicals and Occupational Diseases

反应信息

• 作为产物：
  描述：

  5-甲基-2-己酮 在 磷化氢 、 氢气 、 碘 、 镍 作用下， 生成 2,5-dimethylheptane
  参考文献：
  名称：

  Clarke; Beggs, Journal of the American Chemical Society, 1912, vol. 34, p. 61

  摘要：

  DOI：

文献信息

• A solvent effect in reactions of singlet methylene
  作者：Susan M. Neugebauer、JoAnn P. DeLuca

  DOI：10.1016/s0040-4039(01)93925-5

  日期：1989.1

  The effect of several solvents on the selectivity of singlet methylene (1:CH2) was investigated. It was found that product ratios from reactions in pentane, ethyl ether and cyclohexene solutions were identical; however, product ratios from reactions carried out in benzene were slightly different.

  研究了几种溶剂对单线态亚甲基（1：CH 2）选择性的影响。发现在戊烷，乙醚和环己烯溶液中反应的产物比率是相同的。但是，在苯中进行反应的产物比率略有不同。
• Alkene oligomerization process
  申请人：——

  公开号：US20040006250A1

  公开（公告）日：2004-01-08

  A process for oligomerising alkenes having from 3 to 6 carbon atoms which comprises contacting a feedstock comprising a) one or several alkenes having x carbon atoms, and, b) optionally, one or several alkenes having y carbon atoms, x and y being different, with a catalyst containing a zeolite of the MFS structure type, under conditions to obtain selectively oligomeric product containing predominant amounts of certain oligomers. The process is carried out at a temperature comprised between 125 and 175° C. when the feedstock contains only alkenes with 3 carbon atoms and between 140 and 240° C., preferably between 140 and 200° C. when the feedstock contains comprises at least one alkene with 4 or more carbon atoms.

  一种用于寡聚烯烃的方法，其含有从3到6个碳原子的烯烃，包括将含有a）一个或多个具有x个碳原子的烯烃，以及b）可选地，一个或多个具有y个碳原子的烯烃，其中x和y不同，与含有MFS结构类型沸石的催化剂接触，在条件下，以选择性地获得含有主要某些寡聚体的寡聚产物。当原料只含有3个碳原子的烯烃时，该过程在温度为125至175°C之间进行；当原料含有至少一种含有4个或更多碳原子的烯烃时，该过程在温度为140至240°C之间进行，优选在140至200°C之间进行。
• Schuikin; Tscherkaschin, Zhurnal Obshchei Khimii, 1959, vol. 29, p. 2225,2227; engl. Ausg. S. 2191, 2193
  作者：Schuikin、Tscherkaschin

  DOI：——

  日期：——
• Jamison; Lesslie; Turner, Journal of the Institute of Petroleum, 1949, vol. 35, p. 595
  作者：Jamison、Lesslie、Turner

  DOI：——

  日期：——
• Complexation of a Singlet Carbene by a Fluoroalkane. Modification of 1:CHCO2Et Selectivity in Perfluorohexane Solution and ab Initio Calculations
  作者：Judith M. Swanson、Curt A. Dvorak、JoAnn P. DeLuca、Jean M. Standard

  DOI：10.1021/jo00090a020

  日期：1994.6

  We have compared product distributions from reactions of (1):CH2 with 2,5-dimethylhexane and (1):CHCO(2)Et with 2,3-dimethylbutane in alkane vs 1:1 pentane-perfluorohexane solution. A solvent effect was observed in the reaction of (1):CHCO(2)Et, but not (1):CH2. The preference for tertiary/primary C-H insertion by (1):CHCO(2)Et is 3.97 +/- 0.04 in 2,3-dimethylbutane solution and 4.48 +/- 0.09 in 1:1 pentane-perfluorohexane solution. There is no change in the stereospecificity of(1):CHCO(2)Et addition to cis-2-pentene in pentane vs 1:1 pentane-perfluorohexane solution, indicating that the observed change in selectivity is probably not due to intersystem crossing to (3):CHCO(2)Et. Ab initio calculations provide evidence for a possible origin of the solvent effect via formation of carbene-fluoroalkane complexes. At the RHF/3-21G level, (1):CHCO(2)Me forms bound complexes with CH3F and CF4 with binding energies ranging from 5.7-19.6 kcal/mol. These complexes are 1.3-1.7 times more strongly bound than complexes formed between (1):CH2 and the same fluoroalkanes.

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