2-氯-2-甲基己烷 | 4398-65-6

• 分子结构分类: 有机化合物 - 有机卤素化合物 - 有机氯化物
• 中文名称: 2-氯-2-甲基己烷
• 英文名称: 2-chloro-2-methylhexane
• 英文别名: 2-Chlor-2-methyl-hexan；1-chloro-1,1-dimethyl-pentane
• CAS: 4398-65-6
• 化学式: C₇H₁₅Cl
• mdl: MFCD00060779
• 分子量: 134.649
• InChiKey: KBOBQLJBYKKAPN-UHFFFAOYSA-N

物化性质

• 熔点：
  -69.5°C (estimate)
• 沸点：
  152.39°C (estimate)
• 密度：
  0,86 g/cm3
• 保留指数：
  885
• 稳定性/保质期：
  常温常压下，该物质保持稳定。

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  8
• 可旋转键数：
  3
• 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

安全信息

• 危险等级：
  3
• 安全说明：
  S16,S26,S36/37/39
• 危险类别码：
  R10,R36/37/38,R43
• 包装等级：
  III
• 危险品运输编号：
  UN 1993

反应信息

• 作为反应物：
  描述：

  2-氯-2-甲基己烷 在 乙醚 、 镍 、 magnesium 作用下， 生成 4,4-二甲基辛烷
  参考文献：
  名称：

  Petrow et al., Zhurnal Obshchei Khimii, 1957, vol. 27, p. 467,473;engl.Ausg.S.529,535

  摘要：

  DOI：
• 作为产物：
  描述：

  戊酸乙酯 在 盐酸 作用下， 生成 2-氯-2-甲基己烷
  参考文献：
  名称：

  Henry; de Wael, Recueil des Travaux Chimiques des Pays-Bas, 1909, vol. 28, p. 446

  摘要：

  DOI：

文献信息

• Indium-catalyzed coupling reaction between silyl enolates and alkyl chlorides or alkyl ethers
  作者：Yoshihiro Nishimoto、Takahiro Saito、Makoto Yasuda、Akio Baba

  DOI：10.1016/j.tet.2009.03.106

  日期：2009.7

  The coupling reactions of alkyl chlorides with silyl enolates catalyzed by InBr3, and the coupling reactions of alkyl ethers with silyl enolates catalyzed by the combined Lewis acid of InBr3/Me3SiBr are described. In both reaction systems, various types of silyl enolates were used to give corresponding α-alkylated esters, ketones, carboxylic acids, amides, thioesters, and aldehydes.

  描述了烷基氯化物与InBr 3催化的烯醇硅酸酯的偶联反应，以及烷基醚与InBr 3 / Me 3 SiBr的路易斯酸催化的烯醇硅酸酯的偶联反应。在两个反应系统中，都使用了各种类型的甲硅烷基烯酸酯，以生成相应的α-烷基化的酯，酮，羧酸，酰胺，硫代酯和醛。
• Control of fungi using phenylpropylammonium salts
  申请人：BASF Aktiengesellschaft

  公开号：US04472412A1

  公开（公告）日：1984-09-18

  A fungicidal agent contains a phenylpropylammonium salt of the formula ##STR1## where R.sup.1, R.sup.2 and R.sup.3 are each hydrogen, unsubstituted or substituted alkyl, unsubstituted or substituted aryl or aralkyl, cycloalkyl, alkoxy, acyl or halogen, R.sup.4 is alkyl, alkenyl or alkoxy, R.sup.5 is alkyl, alkenyl, alkynyl or unsubstituted or substituted aralkyl, R.sup.6 and R.sup.7 are each hydrogen, alkyl, CH.sub.2 OH or OH, X is CH.sub.2, O, S, C.dbd.O, (CH.sub.2).sub.2 or CH.sub.2 CH--R.sup.8 where R.sup.8 is alkyl, m is 0, 1 or 2, n is 0 or 1 and Y.crclbar. is the anion of a non-phytotoxic acid, with the proviso that the bond represented by the broken line may be hydrogenated if m is 0 or 1, and is always hydrogenated if m is 2.

  一种杀菌剂含有式##STR1##所示的苯基丙基铵盐，其中R1、R2和R3各自为氢、未取代或取代的烷基、未取代或取代的芳基或芳烷基、环烷基、烷氧基、酰基或卤素，R4为烷基、烯基或烷氧基，R5为烷基、烯基、炔基或未取代或取代的芳烷基，R6和R7各自为氢、烷基、CH2OH或OH，X为CH2、O、S、C=O、(CH2)2或CH2CH-R8，其中R8为烷基，m为0、1或2，n为0或1，Y-为非植物毒性酸的阴离子，条件是当m为0或1时，由虚线表示的键可以被氢化，当m为2时，该键总是被氢化。
• Synthesis of Hindered<i>t</i>-Alkyl Ethers
  作者：Hiromitsu Masada、Tadahide Sakajiri

  DOI：10.1246/bcsj.51.866

  日期：1978.3

  Di-t-butyl ether was prepared in 6–73% yields by the reactions of t-butyl halide with Ag2CO3, Ag2O, HgO, ZnO, ZnCO3, PbO2, Cu2(CO3)(OH)2, and Tl2O3 at 20–65 °C in hydrocarbons under nitrogen. Similar reactions gave seven new hindered di-t-alkyl ethers: di-t-pentyl ether, bis(1,1-dimethylbutyl) ether, bis(1-ethyl-1-methylpropyl) ether, bis(1,1-dimethylpentyl) ether, bis(1-ethyl-1-methylbutyl) ether, bis(1,1-diethylpropyl) ether, and bis(1,1-dimethylhexyl) ether. The yield of di-t-alkyl ether decreased as the t-alkyl group became bulky. A slight difference in the skeletal structure of the t-alkyl halide markedly influences the substitution. The reaction pathways are elucidated on the basis of the experimental results.

  在氮气气氛下，在烃类溶剂中，将叔丁基卤化物与Ag2CO3、Ag2O、HgO、ZnO、ZnCO3、PbO2、Cu2(CO3)(OH)2和Tl2O3在20-65°C反应，制备了收率为6-73%的叔丁基醚。类似的反应还得到了七种新的受阻二叔烷基醚：二叔戊基醚、双(1,1-二甲基丁基)醚、双(1-乙基-1-甲基丙基)醚、双(1,1-二甲基戊基)醚、双(1-乙基-1-甲基丁基)醚、双(1,1-二乙基丙基)醚和双(1,1-二甲基己基)醚。随着叔烷基基团体积的增大，二叔烷基醚的收率下降。叔烷基卤化物的骨架结构略有差异，对取代反应有显著影响。根据实验结果阐明了反应途径。
• Interphenylene 11,12-secoprostaglandins
  申请人：Merck & Co., Inc.

  公开号：US04140861A1

  公开（公告）日：1979-02-20

  Novel interphenylene derivatives of 11,12-secoprostaglandins are prepared by the stepwise alkylation of the ethyl ester or the t-butyl ester of acetoacetic acid. One such method involves treatment of the t-butyl ester of acetoacetic acid with a strong base to form the anion followed by treatment with ethyl p-(3-bromopropyl)benzoate to produce ethyl 4-(4-tert-butoxycarbonyl-5-oxo-hexyl)benzoate, subsequently reacting the anion of the thus-formed benzoate with 1-chloro-4-acetoxynonane to produce ethyl 4-(4-acetyl-4-tert-butoxycarbonyl-8-acetoxytridecyl)benzoate followed by decarboxylation and alkaline hydrolysis to produce the desired product 4-(4-acetyl-8-hydroxytridecyl)benzoic acid which is useful as a pharmaceutical in the treatment of patients with renal failure and in the prevention of transplant rejection.

  11,12-secoprostaglandins的新型间苯二酚衍生物是通过乙酸乙酯或乙酸叔丁酯的逐步烷基化制备的。其中一种方法涉及将乙酸叔丁酯用强碱处理以形成阴离子，随后用乙基对-(3-溴丙基)苯甲酸酯处理以产生乙基 4-(4-叔丁氧羰基-5-氧代己基)苯甲酸酯，随后将所形成苯甲酸酯的阴离子与1-氯-4-乙酰氧基壬烷反应，产生乙基 4-(4-乙酰基-4-叔丁氧羰基-8-乙酰氧基十三烷基)苯甲酸酯，然后进行脱羧和碱性水解以产生所需的产物4-(4-乙酰基-8-羟基十三烷基)苯甲酸，该产物可用作药物治疗肾衰竭患者和预防移植排斥的药物。
• 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。

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