2-phenethyl-hexanoic acid | 60972-99-8

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: 2-phenethyl-hexanoic acid
• 英文别名: 2-Phenaethyl-hexansaeure；2-(2-Phenylethyl)hexanoic acid
• CAS: 60972-99-8
• 化学式: C₁₄H₂₀O₂
• 分子量: 220.312
• InChiKey: VQIQUCJVRAPBMO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  16
• 可旋转键数：
  7
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  正丁基丙二酸二乙酯 在 sodium hydroxide 、 乙醇 、 sodium ethanolate 作用下， 生成 2-phenethyl-hexanoic acid
  参考文献：
  名称：

  Dolique, Annales de Chimie (Cachan, France), 1931, vol. <10> 15, p. 425,505, 506

  摘要：

  DOI：

文献信息

• Kinetically-Controlled Ni-Catalyzed Direct Carboxylation of Unactivated Secondary Alkyl Bromides without Chain Walking
  作者：Jacob Davies、Julien R. Lyonnet、Bjørn Carvalho、Basudev Sahoo、Craig S. Day、Francisco Juliá-Hernández、Yaya Duan、Álvaro Velasco-Rubio、Marc Obst、Per-Ola Norrby、Kathrin H. Hopmann、Ruben Martin

  DOI：10.1021/jacs.3c11205

  日期：2024.1.24

  Herein, we report the direct carboxylation of unactivated secondary alkyl bromides enabled by the merger of photoredox and nickel catalysis, a previously inaccessible endeavor in the carboxylation arena. Site-selectivity is dictated by a kinetically controlled insertion of CO2 at the initial C(sp3)–Br site by the rapid formation of Ni(I)–alkyl species, thus avoiding undesired β-hydride elimination

  在此，我们报道了光氧化还原和镍催化合并实现的未活化仲烷基溴的直接羧化，这是以前在羧化领域无法企及的努力。位点选择性是由 Ni（I）-烷基物质的快速形成在初始 C（sp3）-Br 位点的动力学控制插入 CO2 决定的，从而避免了不需要的 β-氢化物消除和链式行走过程。初步的机理实验揭示了立体电子效应在引导反应性和位点选择性方面的微妙之处。
• Emulsions of fragrance releasing silicon compounds
  申请人：GENERAL ELECTRIC COMPANY

  公开号：EP0982023A2

  公开（公告）日：2000-03-01

  Fragrance releasing silicon compounds either as siloxanes or silanes may be emulsified to form water-in-oil or oil-in-water emulsions. Further non-aqueous emulsions of two or more non-aqueous immiscible phases one of which contains a fragrance releasing silicon compound may be prepared by utilizing the emulsion stabilizing properties of a particulate elastomer dispersion in a volatile silicone compound.

  作为硅氧烷或硅烷的释香硅化合物可以乳化形成油包水型或水包油型乳液。此外，还可以利用微粒弹性体分散体在挥发性有机硅化合物中的乳液稳定特性，制备由两个或多个非水不混相组成的非水乳液，其中一个不混相含有释香硅化合物。
• Fragrance releasing olefinic silanes
  申请人：GENERAL ELECTRIC COMPANY

  公开号：EP0982313A2

  公开（公告）日：2000-03-01

  Fragrant silanes having the formula:         (R1O)a(R2O)b(R3O)c(R4)d(R5)eSiR6 where R1, R2 and R3 are derived from the group of alcohols consisting of R1OH, R2OH and R3OH wherein R1OH, R2OH and R3OH are fragrant alcohols or alternatively R1, R2 and R3 are derived from the group of fragrant esters, ketones, or aldehydes having the structure:         R7-CH2(C=O)-R8 wherein the fragrant ester, ketone or aldehyde is capable of exhibiting the enol form of the carbonyl moiety under reaction conditions, with R4 and R5 selected from the group consisting of monovalent hydrocarbon radical having from one to forty carbon atoms and monovalent alkoxy radicals having from one to forty carbon atoms, R6 a two to forty atom monovalent unsaturated hydrocarbon radical containing a terminal olefinic or acetylenic moiety where the subscript a has a value ranging from 1 to 3 and the subscripts b, c, d, and e have values ranging from 0 to 2 subject to the limitation that a + b + c + d + e = 3; R7 is selected from the group consisting of hydrogen and monovalent hydrocarbon radicals having from one to one hundred carbon atoms and R8 is selected from the group consisting of hydrogen and monovalent hydrocarbon radicals having from one to one hundred carbon atoms.

  具有以下式子的芳香硅烷： (R1O)a(R2O)b(R3O)c(R4)d(R5)eSiR6 其中 R1、R2 和 R3 来自由 R1OH、R2OH 和 R3OH 组成的醇类，其中 R1OH、R2OH 和 R3OH 为芳香醇，或者 R1、R2 和 R3 来自具有以下结构的芳香酯、酮或醛类： R7-CH2(C=O)-R8 其中芳香酯、酮或醛在反应条件下能显示出羰基的烯醇形式，R4 和 R5 选自具有一至四十个碳原子的单价烃基和具有一至四十个碳原子的单价烷氧基组成的组、R6 是含有末端烯烃或乙炔基的 2 至 40 个原子的单价不饱和烃基，其中下标 a 的值范围为 1 至 3，下标 b、c、d 和 e 的值范围为 0 至 2，但以 a + b + c + d + e = 3 为限；R7 选自氢和具有 1 至 100 个碳原子的单价烃基组成的组，R8 选自氢和具有 1 至 100 个碳原子的单价烃基组成的组。
• Fragrance releasing non-volatile polymeric siloxanes
  申请人：GENERAL ELECTRIC COMPANY

  公开号：EP0998911A2

  公开（公告）日：2000-05-10

  A fragrance releasing siloxane comprising a substituent having the formula (R1O)a(R2O)b(R3Oc)(R4)d(R5)eSiRU with RU a two to forty atom divalent hydrocarbon radical where R1, R2 and R3 are derived from the group of fragrant esters, ketones, or aldehydes, each independently having the structure:         R7-CH=C(O-)-R8, with R4 and R5 selected from the group consisting of monovalent hydrocarbon radical having from one to forty carbon atoms and monovalent alkoxy radicals having from one to forty carbon atoms, where the subscript a has a value ranging from 1 to 3 and the subscripts b, c, d, and e have values ranging from 0 to 2 subject to the limitation that a + b + c + d + e = 3; R7 is selected from the group consisting of hydrogen and monovalent hydrocarbon radicals having from one to one hundred carbon atoms and R8 is selected from the group consisting of hydrogen and monovalent hydrocarbon radicals having from one to one hundred carbon atoms where the subscript a has a value ranging from 1 to 3 and the subscripts b, c, d, and e have values ranging from 0 to 2 subject to the limitation that a + b + c + d + e = 3.

  一种释放香味的硅氧烷，包含一个具有式 (R1O)a(R2O)b(R3Oc)(R4)d(R5)eSiRU 的取代基，其中 RU 是一个二至四十个原子的二价烃基，其中 R1、R2 和 R3 均来自芳香酯、酮或醛组，各自独立地具有以下结构： R7-CH=C(O-)-R8、 R4 和 R5 选自具有 1 至 40 个碳原子的一价烃基和具有 1 至 40 个碳原子的一价 烷氧基组成的组，其中下标 a 的值范围为 1 至 3，下标 b、c、d 和 e 的值范围为 0 至 2，但以 a + b + c + d + e = 3 为限；R7 选自氢和具有 1 至 100 个碳原子的一价烃基组成的组，R8 选自氢和具有 1 至 100 个碳原子的一价烃基组成的组，其中下标 a 的值范围为 1 至 3，而下标 b、c、d 和 e 的值范围为 0 至 2，但以 a + b + c + d + e = 3 为限。
• CYCLIC PEPTIDE COMPOUND HAVING HIGH MEMBRANE PERMEABILITY, AND LIBRARY CONTAINING SAME
  申请人：Chugai Seiyaku Kabushiki Kaisha

  公开号：EP3636807A1

  公开（公告）日：2020-04-15

  The present inventors have found that when screening for cyclic peptide compounds that can specifically bind to a target molecule, the use of a library including cyclic peptide compounds having a long side chain in the cyclic portion can improve the hit rate for cyclic peptide compounds that can specifically bind to the target molecule. Meanwhile, the present inventors have found that tryptophan and tyrosine residues, which have conventionally been used in oral low molecular-weight pharmaceuticals and are amino acid residues having an indole skeleton or a hydroxyphenyl group, are not suitable for peptides intended to attain high membrane permeability.

  本发明人发现，在筛选能与目标分子特异性结合的环肽化合物时，使用包括环状部分具有长侧链的环肽化合物库，可以提高能与目标分子特异性结合的环肽化合物的命中率。同时，本发明者发现色氨酸和酪氨酸残基不适合用于旨在获得高膜渗透性的肽，这两种残基通常用于口服低分子量药物，是具有吲哚骨架或羟基苯基的氨基酸残基。