3-乙基-3-庚醇 | 19780-41-7

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 3-乙基-3-庚醇
• 英文名称: 3-ethylheptan-3-ol
• 英文别名: 3-ethyl-3-heptanol；Diaethyl-butyl-carbinol；3-Heptanol, 3-ethyl-
• CAS: 19780-41-7
• 化学式: C₉H₂₀O
• 分子量: 144.257
• InChiKey: XKRZDNKKANUBPV-UHFFFAOYSA-N

物化性质

• 熔点：
  6.15°C (estimate)
• 沸点：
  192.9°C (estimate)
• 密度：
  0.8370
• 保留指数：
  853

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  10
• 可旋转键数：
  5
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  20.2
• 氢给体数：
  1
• 氢受体数：
  1

安全信息

• 海关编码：
  2905199090

反应信息

• 作为反应物：
  描述：

  3-乙基-3-庚醇 在 五氧化二钒 、 铁粉 氢气 作用下， 生成 3-乙基庚烷
  参考文献：
  名称：

  铁催化剂上醇和酮的有效气相脱氧

  摘要：

  讨论了一种在600 K和1-2·10 5 Pa下铁催化剂上将醇和酮气相脱氧为烃的方法。

  DOI：

  10.1016/s0040-4039(00)98301-1
• 作为产物：
  描述：

  正戊酸 在 四氯化硅 、 乙醚 作用下， 生成 3-乙基-3-庚醇
  参考文献：
  名称：

  Jur'ew et al., Zhurnal Obshchei Khimii, 1959, vol. 29, p. 3652,3654; engl. Ausg. S. 3611

  摘要：

  DOI：

文献信息

• Oxalic Acid-catalyzed Reaction of Alcohols with NaSCN: The Effects of Additives NaI and I₂
  作者：Hideyoshi Miyake、Yuichi Nakao、Mitsuru Sasaki

  DOI：10.1246/cl.2006.1262

  日期：2006.11

  Oxalic acid-mediated conversion of alcohols to thiocyante and/or isothiocyanate is described. Aliphatic tertiary alcohols give isothiocyanate by the reaction with NaSCN in the presence of I2, whereas they give thiocyanate without it.

  草酸介导的将醇转化为硫氰酸盐和/或异硫氰酸盐的方法被描述。脂肪族叔醇在I2存在下与NaSCN反应生成异硫氰酸盐，而在无I2的情况下生成硫氰酸盐。
• Direct transformation of dialkyl sulfates into alkyllithium reagents by a naphthalene-catalysed lithiation
  作者：David Guijarro、Gabricia Guillena、Balbino Mancheño、Miguel Yus

  DOI：10.1016/s0040-4020(01)87022-8

  日期：1994.3

  The lithiation of primary and secondary dialkyl sulfates with an excess of lithium powder in the presence of a catalytic amount of naphthalene (4 mol %) in THF at −78°C leads to the corresponding alkyllithium reagents (1:2 molar ratio) which react with different electrophiles, mainly carbonyl compounds, to yield after hydrolysis, the expected coupling products. This methodology represents an indirect

  在-78°C下在THF中催化量的萘（4摩尔％）存在下，用过量的锂粉对伯和仲硫酸二烷基酯进行锂化反应，生成相应的烷基锂试剂（摩尔比为1：2）与不同的亲电试剂，主要是羰基化合物，水解后生成预期的偶联产物。该方法学代表通过相应的硫酸二烷基酯将醇转化为有机锂化合物的间接方法。当对五或六元环状硫酸盐（衍生自1,2-或1,3-二醇）进行相同操作时，仅获得分别由β-或γ-消除过程产生的产物（提供烯烃或环丙烷） 。
• Process for Production of Alkyl Tin Alkoxide Compound, and Process for Production of Carbonic Acid Ester Using the Compound
  申请人：Shinohata Masaaki

  公开号：US20100292496A1

  公开（公告）日：2010-11-18

  The present invention provides a process for producing: a compound represented by XOR 2 ; a dialkyl tin dialkoxide compound having one tin atom, two Sn—R 1 bonds and two Sn—OR 2 bonds; and/or a tetraalkyl dialkoxy distannoxane compound having one Sn—O—Sn bond, in which each tin atom of the tetraalkyl dialkoxy distannoxane compound has two Sn—R 1 bonds and one Sn—OR 2 bond, the process comprising reacting in the absence of a catalyst at least one alkyl tin compound selected from the group consisting of i) and ii) below: i) a dialkyl tin compound having one tin atom, two Sn—R 1 (wherein R 1 represents an alkyl group) bonds, and two Sn—OX bonds (wherein OX is a group in which HOX that is a conjugate acid of OX is a Bronsted acid having a pKa of from 0 to 6.8); and ii) a tetraalkyl distannoxane compound having one Sn—O—Sn bond, in which each tin atom of the tetraalkyl distannoxane compound has two Sn—R 1 bonds and one Sn—OX bond (wherein OX is a group in which HOX that is a conjugate acid of OX is a Bronsted acid having a pKa of from 0 to 6.8); and a carbonic acid ester represented by R 2 OCOOR 2 (wherein R 2 represents a linear or branched, saturated or unsaturated hydrocarbon group, a hydrocarbon group having a saturated or unsaturated cyclic hydrocarbon substituent, or a Y—CH 2 — group (wherein Y represents an alkyl polyalkylene group, an aromatic group or a cyclic saturated or unsaturated alkylene ether group)), and/or an alcohol represented by R 2 OH (wherein R 2 is the same as defined above).

  本发明提供了一种生产过程：产生一个由XOR表示的化合物；具有一个锡原子、两个Sn—R1键和两个Sn—OR2键的二烷基锡二烷氧化合物；和/或具有一个Sn—O—Sn键的四烷基二烷氧基二锡烷氧化合物，其中四烷基二烷氧基二锡烷氧化合物的每个锡原子具有两个Sn—R1键和一个Sn—OR2键，所述过程包括在缺乏催化剂的情况下反应以下所述组中选择的至少一种烷基锡化合物： i) 具有一个锡原子、两个Sn—R1（其中R1代表烷基基团）键和两个Sn—OX键（其中OX是HOX的共轭酸，HOX是具有从0到6.8的pKa的Bronsted酸的群）的二烷基锡化合物；和 ii) 具有一个Sn—O—Sn键的四烷基二锡烷氧化合物，其中四烷基二锡烷氧化合物的每个锡原子具有两个Sn—R1键和一个Sn—OX键（其中OX是HOX的共轭酸，HOX是具有从0到6.8的pKa的Bronsted酸的群）；和 由R2OCOOR2（其中R2代表线性或支链、饱和或不饱和碳氢基团、具有饱和或不饱和环烃取代基的碳氢基团，或Y—CH2—基团（其中Y代表烷基多聚烯基基团、芳香基团或环状饱和或不饱和烷基醚基团））表示的碳酸酯；和/或 由R2OH（其中R2与上述定义相同）表示的醇。
• Direct transformation of trialkyl phosphates into organolithium compounds by a DTBB-catalysed lithiation
  作者：David Guijarro、Balbino Mancheño、Miguel Yus

  DOI：10.1016/s0040-4020(01)85573-3

  日期：1994.1

  The reaction of different alkylic or phenylic phosphates 1 with an excess of lithium powder and a catalytic amount of DTBB (5 mol %) in the presenc

  目前不同烷基磷酸酯或苯基磷酸酯1与过量的锂粉和催化量的DTBB（5 mol％）的反应
• Preparation of novel substituted haloarene compounds
  申请人：Rutherford L. Jennifer

  公开号：US20060030714A1

  公开（公告）日：2006-02-09

  This invention relates to a new process for the preparation of novel substituted haloarene compounds of the formula I or IV: respectively, wherein R 1 , R 2 , R 3 , R 4 , R 5 , X, and Y are as defined herein, that comprises a novel and efficient selective mono-lithiation of a dihaloarene of the formula II or V: respectively, by an organo-lithium compound in the presence of a carbonyl reactant of the formula III: wherein R 1 and R 2 are as defined herein. In the process of the instant invention, the newly formed lithiated haloarene is sequentially quenched in situ by the carbonyl reactant to form said substituted haloarene. The process is suitable for batch or continuous flow systems. The substituted haloarenes produced by the process of the present invention are useful intermediates in the preparation of N-aryl or N-heteroaryl substituted pharmaceutically active compounds that include selective antagonists, inverse agonists and partial agonists of serotonin 1 (5-HT 1 ) receptors useful in treating or preventing depression, anxiety, obsessive compulsive disorder (OCD) and other disorders for which a 5-HT 1 agonist or antagonist is indicated.

  这项发明涉及一种新的制备式I或IV的新颖取代卤代芳烃化合物的过程：其中R1、R2、R3、R4、R5、X和Y如本文所定义，该过程包括一种新颖且高效的选择性对二卤代芳烃式II或V进行单锂化的步骤，通过在碳酰基试剂式III存在下使用有机锂化合物，其中R1和R2如本文所定义。在本发明的过程中，新形成的锂化卤代芳烃被碳酰基试剂原位顺序熄灭以形成所述的取代卤代芳烃。该过程适用于批处理或连续流系统。通过本发明的过程生产的取代卤代芳烃是制备N-芳基或N-杂环芳基取代的药用活性化合物的有用中间体，包括选择性5-羟色胺1（5-HT1）受体的拮抗剂、逆向激动剂和部分激动剂，用于治疗或预防抑郁症、焦虑症、强迫症（OCD）和其他需要5-HT1激动剂或拮抗剂的疾病。

表征谱图