3-乙基己烷 | 619-99-8

• 分子结构分类: 有机化合物 - 碳氢化合物 - 饱和烃
• 中文名称: 3-乙基己烷
• 中文别名: 二乙基丙基甲烷；3-乙基己烷英文名称：3-ethyl-Hexane
• 英文名称: 3-ethylhexane
• 英文别名: 3-Aethyl-hexan；3-Ethylhexan；1,1-diethylbutane
• CAS: 619-99-8
• 化学式: C₈H₁₈
• mdl: MFCD00048741
• 分子量: 114.231
• InChiKey: SFRKSDZMZHIISH-UHFFFAOYSA-N

物化性质

• 沸点：
  118.6 °C
• 蒸汽压力：
  20.03 mmHg
• 保留指数：
  775;769.7;770.1;771.44;773.69;772;774.01;774.57;774.94;775;770;773.4;775;773;774;775;772;773;773;774;775;775;775.3;775.3;770;776;775;777;773;775;774;775.8;773;761.2;766.2;775;773;773.2;773;770;773;774

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  8
• 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

代谢

挥发性烃主要通过肺部吸收，也可能在吞咽后通过吸吮进入体内。

Volatile hydrocarbons are absorbed mainly through the lungs, and may also enter the body after ingestion via aspiration. (A600)

来源:Toxin and Toxin Target Database (T3DB)

毒理性

• 毒性总结

石油馏分是中枢神经系统抑制剂，会导致肺部损伤。

Petroleum distillates are central nervous system depressants and cause pulmonary damage. (A600)

来源:Toxin and Toxin Target Database (T3DB)

毒理性

• 致癌物分类

对人类无致癌性（未列入国际癌症研究机构IARC清单）。

No indication of carcinogenicity to humans (not listed by IARC).

来源:Toxin and Toxin Target Database (T3DB)

毒理性

• 健康影响

石油馏分是有害的吸入物质，可能导致肺部损伤、中枢神经系统抑制以及心脏效果，如心律不齐。它们还可能影响血液、免疫系统、肝脏和肾脏。（A600，L1297）

Petroleum distillates are aspiration hazards and may cause pulmonary damage, central nervous system depression, and cardiac effects such as cardiac arrhythmias. They may also affect the blood, immune system, liver, and kidney. (A600, L1297)

来源:Toxin and Toxin Target Database (T3DB)

毒理性

• 暴露途径

口服（L400）；吸入（L400）；皮肤给药（L400）

Oral (L400) ; inhalation (L400) ; dermal (L400)

来源:Toxin and Toxin Target Database (T3DB)

毒理性

• 症状

石油馏分中毒可能导致恶心、呕吐、咳嗽、肺部刺激逐步发展为肺水肿、血痰和支气管肺炎。在高剂量时，也可能发生中枢神经系统抑制，症状包括虚弱、头晕、呼吸缓慢和浅表、昏迷和抽搐。石油馏分对皮肤也有刺激性。

Petroleum distillate poisoning may cause nausea, vomiting, cough, pulmonary irritation progressing to pulmonary edema, bloody sputum, and bronchial pneumonia. At high amounts, central nervous system depression may also occur, with symptoms such as weakness, dizziness, slow and shallow respiration, unconsciousness, and convulsions. Petroleum distillates are also irritating to the skin. (A594)

来源:Toxin and Toxin Target Database (T3DB)

安全信息

• 海关编码：
  2901100000

反应信息

• 作为反应物：
  描述：

  3-乙基己烷 、 alkaline earth salt of/the/ methylsulfuric acid 、 alkaline earth salt of/the/ methylsulfuric acid 生成 乙基苯
  参考文献：
  名称：

  Herington; Rideal, Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences, 1945, vol. 184, p. 450

  摘要：

  DOI：
• 作为产物：
  描述：

  2,2-二乙基乙酰乙酸乙酯 生成 3-乙基己烷
  参考文献：
  名称：

  Tafel, Chemische Berichte, 1912, vol. 45, p. 452

  摘要：

  DOI：

文献信息

• Dual Rh−Ru Catalysts for Reductive Hydroformylation of Olefins to Alcohols
  作者：Fábio M. S. Rodrigues、Peter K. Kucmierczyk、Marta Pineiro、Ralf Jackstell、Robert Franke、Mariette M. Pereira、Matthias Beller

  DOI：10.1002/cssc.201800488

  日期：2018.7.20

  described. Apart from terminal, di‐ and trisubstituted olefins, for the first time the less active internal C−C double bond of tetrasubstituted alkenes can also be utilized. As an example, 2,3‐dimethylbut‐2‐ene is converted into the corresponding n‐alcohol with high yield (90 %) as well as regio‐ and chemoselectivity (>97 %). Key for this development is the use of a combination of Rh complexes with bulky

  描述了一种促进多米诺加氢甲酰化-还原反应的主动选择性双催化体系。除了末端取代的二，三取代烯烃外，还第一次可以使用四取代烯烃的活性较低的内部CC双键。例如，将2,3-二甲基丁-2-烯转化为相应的正丙醇，产率高（90％），区域和化学选择性（> 97％）。该开发的关键是将Rh配合物与庞大的单亚磷酸酯配体和Ru基Shvo配合物结合使用。可以直接使用多种芳族和脂族烯烃来获得主要为线性的醇。
• SLI381 (Adderall XR), a Two-Component, Extended-Release Formulation of Mixed Amphetamine Salts: Bioavailability of Three Test Formulations and Comparison of Fasted, Fed, and Sprinkled Administration
  作者：Simon J. Tulloch、Yuxin Zhang、Angus McLean、Kathleen N. Wolf

  DOI：10.1592/phco.22.16.1405.33687

  日期：2002.11

  Study Objectives. To assess the bioavailability of three test formulations of a single dose of extended-release Adderall 20-mg capsules compared with two doses of immediate-release Adderall 10-mg tablets, and to assess the bioequivalence of a single 30-mg dose of the chosen extended-release Adderall formulation (designated as SLI381) administered in applesauce (sprinkled) and the same dose administered as an intact capsule with or without food. Design. Randomized, open-label, crossover study. Setting. Clinical research unit. Patients. Forty-one healthy adults. Interventions. Study A had four treatment sequences: three test formulations (A, B, and C) of a single dose of extended-release Adderall 20 mg, and two 10-mg doses of Adderall given 4 hours apart. Study B had three treatment sequences: a single dose of SLI381 30 mg as an intact capsule after overnight fast, an intact capsule after a high-fat breakfast, and the contents of a capsule sprinkled in 1 tablespoon of applesauce. Measurements and Main Results. The 20-mg test formulation A had comparable pharmacokinetic profiles and bioequivalence in rate and extent of drug absorption to Adderall 10 mg twice/day for both d- and l-amphetamine. Formulations B and C had statistically significant differences from the reference drug in some pharmacokinetic parameters. A 30-mg dose of SLI381 showed no significant differences in rate and extent of absorption of d- and l-amphetamine for fasted or sprinkled conditions compared with the high-fat meal condition. Conclusion. SLI381 20 mg/day is bioequivalent to Adderall 10 mg twice/day. SLI381 30 mg administered in applesauce is bioequivalent in terms of both rate and extent of absorption to the same dose administered as an intact capsule in both fasted and fed states.

  研究目的：评估单剂量缓释Adderall 20毫克胶囊的三种试验制剂与两剂量即释Adderall 10毫克片剂的生物利用度，并评估所选择的缓释Adderall 30毫克单剂量制剂（指定为SLI381）以苹果泥（撒粉）形式给药与相同剂量完整胶囊给药（有无食物）的生物等效性。设计：随机、开放标签、交叉研究。环境：临床研究中心。对象：41名健康成人。干预：研究A有四个治疗序列：三种试验制剂（A、B、C）的单剂量缓释Adderall 20毫克，以及间隔4小时的两剂10毫克Adderall。研究B有三个治疗序列：过夜禁食后单剂SLI381 30毫克完整胶囊，高脂早餐后完整胶囊，以及1汤匙苹果泥中撒粉的胶囊内容物。测量与主要结果：20毫克试验制剂A在d-和l-安非他命的药物动力学曲线与生物等效性方面与Adderall 10毫克每日两次相当。制剂B和C在某些药物动力学参数上与参照药物存在统计学显著差异。SLI381 30毫克在d-和l-安非他命的吸收速率和程度方面，禁食或撒粉条件下与高脂餐条件下无显著差异。结论：SLI381 20毫克每日一次与Adderall 10毫克每日两次生物等效。SLI381 30毫克以苹果泥形式给药在吸收速率和程度方面与禁食和进食状态下完整胶囊给药等效。
• Silica-immobilized ionic liquid Brønsted acids as highly effective heterogeneous catalysts for the isomerization of <i>n</i>-heptane and <i>n</i>-octane
  作者：Abhishek Dhar、Nadavala Siva Kumar、Mehul Khimani、Ahmed S. Al-Fatesh、Ahmed A. Ibrahim、Anis H. Fakeeha、Hiren Patel、Rohit L. Vekariya

  DOI：10.1039/d0ra00556h

  日期：——

  successfully applied as promising replacements for conventional catalysts for alkane isomerization reactions at room temperature. Isomerization of n-heptane and n-octane was achieved with both catalysts. In addition to promoting the isomerization of n-heptane and n-octane (a quintessential reaction for petroleum refineries), these immobilized catalysts are non-hazardous and save energy.

  合成了基于无金属咪唑鎓的离子液体 (IL) 布朗斯台德酸 1-甲基咪唑鎓硫酸氢盐 [HMIM]HSO 4和 1-甲基苯并咪唑鎓硫酸氢盐 [HMBIM]HSO 4。使用光谱和热技术研究它们的物理化学性质，包括 UV-Vis、FT-IR、1 H NMR、13 C-NMR、质谱和 TGA。将离子液体固定在介孔硅胶上，并通过 FT-IR 光谱、扫描电子显微镜、Brunauer-Emmett-Teller 分析、氨程序升温脱附和热重分析对其进行表征。[HMIM]HSO 4 @silica 和 [HMBIM]HSO 4@silica 已成功地用作在室温下用于烷烃异构化反应的常规催化剂的有希望的替代品。用两种催化剂实现正庚烷和正辛烷的异构化。除了促进正庚烷和正辛烷的异构化（炼油厂的典型反应）外，这些固定化催化剂无害且节能。
• Compositions and methods for the treatment of moderate to severe pain
  申请人：Kandula Mahesh

  公开号：US09108942B1

  公开（公告）日：2015-08-18

  The invention relates to the compounds of formula I or its pharmaceutical acceptable salts, as well as polymorphs, solvates, enantiomers, stereoisomers and hydrates thereof. The pharmaceutical compositions comprising an effective amount of compounds of formula I; and methods for treating or preventing moderate to severe pain, may be formulated for oral, buccal, rectal, topical, transdermal, transmucosal, intravenous, parenteral administration, syrup, or injection. Such compositions may be used to treatment of muscle pain, spasticity, neuropathic pain, fibromyalgia, post-operative pain, muscle spasticity, headache, chronic pain, sub-chronic pain and local pain.

  该发明涉及公式I的化合物或其药用可接受的盐，以及其多型、溶剂合物、对映体、立体异构体和水合物。包括公式I化合物的有效量的药物组合物；以及用于治疗或预防中度至严重疼痛的方法，可以制备为口服、颊下、直肠、局部、经皮、经粘膜、静脉、肠外、糖浆或注射的给药途径。这样的组合物可用于治疗肌肉疼痛、痉挛、神经痛、纤维肌痛、术后疼痛、肌肉痉挛、头痛、慢性疼痛、亚慢性疼痛和局部疼痛。
• Hydroisomerization of n-octane on molybdenum based catalyst
  作者：H. Al-Kandari、F. Al-Kharafi、A. Katrib

  DOI：10.1016/j.apcata.2010.05.043

  日期：2010.7.31

  by hydrogen of equivalent 5 monolayers of MoO3 deposited on TiO2. Hydroisomerization reaction of n-octane on this Mo bifunctional phase, at similar experimental conditions to those employed in the case of nC5–nC7 hydrocarbons, produce branched species of relatively high octane numbers as compared to parent molecule, in contrary to Pt based catalysts in which hydrocracking reactions were observed. Bench

  制备了平衡的金属-酸双功能MoO 2-（x）y催化体系。样品表面上此相的2–3个单层是通过用氢控制地还原沉积在TiO 2上的5个等效MoO 3单层获得的。与在母体分子中相比，与母体分子相比，正辛烷在此Mo双功能相上的加氢异构化反应在与实验条件相似的条件下（与在nC5-nC7烃中使用的条件类似）产生了相对高辛烷值的支链物质。观察到加氢裂化反应。使用15 g催化剂在5 bar氢气压力，25 SLPH，0.4 h -1下进行台式规模的催化实验 LHSV和623 K反应温度。连续几天的运行时间（TOS）实验未显示出转化率和异构化选择性的任何变化。催化系统对碳氢化合物中毒的稳定性和抵抗力以及对正辛烷加氢异构化的高性能归因于其特定的空间几何形状，其中Mo原子存在于沿变形C轴排列的排列位置MoO 2相的金红石结构以及适度的（金属-酸）作用于表面MoO 2-（x）y相的强度。

表征谱图