3,3-二甲基-丁酸丁酯 | 85204-26-8

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 中文名称: 3,3-二甲基-丁酸丁酯
• 英文名称: butyl neopentanoate
• 英文别名: 3,3-dimethyl-butyric acid butyl ester；3,3-Dimethyl-buttersaeure-butylester；butyl 3,3-dimethylbutyrate；butyl 3,3-dimethylbutanoate
• CAS: 85204-26-8
• 化学式: C₁₀H₂₀O₂
• 分子量: 172.268
• InChiKey: GXSOWLLSDPRKOM-UHFFFAOYSA-N

物化性质

• 沸点：
  77.5-78 °C(Press: 16 Torr)
• 密度：
  0.8524 g/cm3(Temp: 25.8 °C)

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  12
• 可旋转键数：
  6
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.9
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2915900090

反应信息

• 作为反应物：
  描述：

  3,3-二甲基-丁酸丁酯 在 三氟化溴 、 lithium diisopropyl amide 作用下， 以 四氢呋喃 、 一氟三氯甲烷 、 环己烷 为溶剂， 反应 3.0h， 生成 1-butoxy-1,1-difluoro-3,3-dimethyl-2-trifluoromethylbutane
  参考文献：
  名称：

  α-Trifluoromethylation of Secondary and Sterically Hindered Carboxylates with Use of BrF₃

  摘要：

  Secondary esters and those with sterical hindrance at the beta carbon were reacted with base, carbon disulfide, and methyl iodide to produce methyl 2-carboalkoxydithioalkenoate (2). These compounds were reacted with BrF3, forming the corresponding alpha-trifluoromethyl esters (3) along with 1,1-difluoro-2-trifluoromethyl-2-alkyl ethers (4). The products of type 4 have been transformed to derivatives of type 3, thus raising the overall yields of the target respective cc-trifluoromethyl esters to 65-80%. The reaction is tolerant to different functional groups such as halogens, protected alcohols, esters, and lactones.

  DOI：

  10.1021/jo048864g
• 作为产物：
  描述：

  3,3-二甲基-1-丁酸 、 正丁醇 在 硫酸 作用下， 反应 2.0h， 生成 3,3-二甲基-丁酸丁酯
  参考文献：
  名称：

  Improved Synthesis of Tertiary Alkylacetic Acids and Esters

  摘要：

  DOI：

  10.1055/s-1985-31243

文献信息

• The first general method for α-trifluoromethylation of carboxylic acids using BrF₃
  作者：Aviv Hagooly、Shlomo Rozen

  DOI：10.1039/b315705a

  日期：——

  2-Carbomethoxy-1,1-bis(methylsulfide)-1-alkenes, easily made from carboxylic acids, CS2 and MeI, were treated with BrF3 producing eventually the desired α-trifluoromethyl carboxylate derivatives – RCH(CF3)COOR′ – in good yields.

  2-Carbomethoxy-1,1-bis(methylsulfide)-1-alkenes 很容易由羧酸、CS2 和 MeI 制成，用 BrF3 处理后，最终会以良好的收率生成所需的δ-三氟甲基羧酸衍生物 RCH(CF3)COORâ² 。
• METHOD FOR PRODUCING ALCOHOL COMPOUND
  申请人：Hagiya Koji

  公开号：US20120010417A1

  公开（公告）日：2012-01-12

  A method for producing an alcohol compound, wherein a carboxylic acid ester compound is reduced with hydrogen in the presence of a ruthenium complex which is obtained by reacting an imidazolium salt (A) having at least one optionally substituted amino group with a ruthenium compound (B) in the presence of a base (C).

  一种生产醇类化合物的方法，其中在存在一种铑配合物的情况下，通过将至少具有一个可选择取代氨基团的咪唑盐(A)与一种铑化合物(B)在碱(C)的存在下反应而获得的铑配合物，将羧酸酯化合物与氢气还原。
• METHOD FOR PRODUCING ALCOHOL COMPOUND AND CATALYST THEREFOR
  申请人：Aoyagi Yasutaka

  公开号：US20120029195A1

  公开（公告）日：2012-02-02

  A method for producing an alcohol compound, wherein a carboxylic acid ester compound is reduced with hydrogen in the presence of a ruthenium complex which is obtained by reacting a pyridine compound having at least one optionally substituted amino group with a ruthenium compound.

  一种制备醇化合物的方法，其中在存在一种铑配合物的条件下，将羧酸酯化合物与氢还原，所述铑配合物是通过将至少具有一个可选取代氨基团的吡啶化合物与铑化合物反应而得到的。
• Immunomodulating Heterocyclic Compounds
  申请人：Matthews Richard Ian

  公开号：US20080045527A1

  公开（公告）日：2008-02-21

  Compounds of formula (I) are inhibitors of CD80 and useful in immunomodulation therapy: wherein R 1 and R 3 independently represent H; F; Cl; Br; —NO 2 ; —CN; C 1 -C 6 alkyl optionally substituted by F or Cl; or C 1 -C 6 alkoxy optionally substituted by F; R 4 represents a carboxylic acid group (—COOH) or an ester thereof, or —C(═O)NR 6 R 7 , —NR 7 C(═O)R 6 , —NR 7 C(═O)OR 6 , —NHC(═O)NR 7 R 6 or —NHC(═S)NR 7 R 6 wherein R 6 represents H, or a radical of formula -(Alk) m -Q wherein m is 0 or 1, Alk is an optionally substituted divalent straight or branched C 1 -C 12 alkylene, or C 2 -C 12 alkenylene, or C 2 -C 12 alkynylene radical or a divalent C 3 -C 12 carbocyclic radical, any of which radicals may contain one or more —O—, —S— or —N(R 8 )— links wherein R 8 represents H or C 1 -C 4 alkyl, C 3 -C 4 alkenyl, C 3 -C 4 alkynyl, or C 3 -C 6 cycloalkyl, and Q represents H; —NR 9 R 10 wherein R 9 and R 10 independently represents H; C 1 -C 4 alkyl; C 3 -C 4 alkenyl; C 3 -C 4 alkynyl; C 3 -C 6 cycloalkyl; an ester group; an optionally substituted carbocyclic or heterocyclic group; or R 9 and R 10 form a ring when taken together with the nitrogen to which they are attached, which ring is optionally substituted; and R 7 represents H or C 1 -C 6 alkyl; or when taken together with the atom or atoms to which they are attached R 6 and R 7 form an optionally substituted monocyclic heterocyclic ring having 5, 6 or 7 ring atoms; and X represents a bond or a divalent radical of formula -(Z) n -(Alk)- or -(Alk)-(Z) n - wherein Z represents —O—, —S— or —NH—, Alk is as defined in relation to R 6 and n is 0 or 1.

  式（I）的化合物是CD80的抑制剂，可用于免疫调节治疗：其中R1和R3分别表示H; F; Cl; Br; -NO2; -CN; C1-C6烷基，其可选地被F或Cl取代; 或C1-C6烷氧基，其可选地被F取代; R4表示羧酸基（-COOH）或其酯，或-C（=O）NR6R7，-NR7C（=O）R6，-NR7C（=O）OR6，-NHC（=O）NR7R6或-NHC（=S）NR7R6，其中R6表示H，或式-(Alk)m-Q的基团，其中m为0或1，Alk为可选地取代的二价直链或支链C1-C12烷基，或C2-C12烯基，或C2-C12炔基基团或二价C3-C12环烷基基团，其中任何基团都可以包含一个或多个-O-，-S-或-N（R8）-链接，其中R8表示H或C1-C4烷基，C3-C4烯基，C3-C4炔基，或C3-C6环烷基; Q表示H; -NR9R10，其中R9和R10独立地表示H; C1-C4烷基; C3-C4烯基; C3-C4炔基; C3-C6环烷基; 酯基; 可选地取代的碳环或杂环基团; 或者R9和R10与它们所连接的氮一起形成一个环，该环可选地被取代; R7表示H或C1-C6烷基; 或者当它们所连接的原子或原子与R6一起形成一个可选地取代的含5,6或7个环原子的单环杂环时; X表示键或式-(Z)n-(Alk)-或-(Alk)-(Z)n-的二价基团，其中Z表示-O-，-S-或-NH-，Alk如在关于R6的定义中所述，n为0或1。
• Cellular accumulation of phosphonate analogs of hiv protease inhibitor compounds
  申请人：Arimilli N. Murty

  公开号：US20070010489A1

  公开（公告）日：2007-01-11

  Phosphonate substituted compounds with HIV protease inhibitory properties having use as therapeutics and for other industrial purposes are disclosed. The compositions inhibit 5 HIV protease activity and/or are useful therapeutically for the treatment of AIDS and other antiviral infections, as well as in assays for the detection of HIV protease.

  本发明揭示了具有HIV蛋白酶抑制剂性质的膦酸酯取代化合物，其具有作为治疗剂和其他工业用途的用途。该组合物抑制5型HIV蛋白酶活性和/或在治疗艾滋病和其他抗病毒感染方面具有治疗作用，以及在检测HIV蛋白酶方面的检测中有用。