2,2-二甲基丙基丁酸酯 | 23361-69-5

• 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: 2,2-二甲基丙基丁酸酯
• 英文名称: neopentyl butanoate
• 英文别名: butyric acid neopentyl ester；(tert.-Butylcarbin)-butyrat；Buttersaeure-neopentylester；tert.-Butylcarbin-ester；Neopentylbutyrat；2,2-Dimethylpropyl butanoate
• CAS: 23361-69-5
• 化学式: C₉H₁₈O₂
• mdl: MFCD11616490
• 分子量: 158.241
• InChiKey: BLTRSYBDPNEMNK-UHFFFAOYSA-N

物化性质

• 沸点：
  164.4±8.0 °C(Predicted)
• 密度：
  0.876±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  11
• 可旋转键数：
  5
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.888
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  2,2-二甲基丙基丁酸酯 在 二叔丁基过氧化物 作用下， 生成
  参考文献：
  名称：

  Bennett, John E.; Gilbert, Bruce C.; Lawrence, Sara, Journal of the Chemical Society. Perkin transactions II, 1996, # 9, p. 1789 - 1796

  摘要：

  DOI：
• 作为产物：
  描述：

  新戊醇 、 丁酸甲酯 在 1-Hydroxy-3-(isothiocyanato)-tetrabutyldistannoxane 作用下， 以 苯 为溶剂， 以89%的产率得到2,2-二甲基丙基丁酸酯
  参考文献：
  名称：

  Novel template effects of distannoxane catalysts in highly efficient transesterification and esterification

  摘要：

  The transesterification of carboxylic esters and the esterification of carboxylic acids are effected under mild conditions under catalysis by 1,3-disubstituted tetraalkyldistannoxanes 1. Various functional groups remain unaffected and otherwise difficult to obtain esters are accessible. An ester bearing a tertiary butyl group in the carboxylic acid moiety remained unchanged in competition experiments with a less bulky ester, which undergoes transesterification quantitatively. The unique features of the reactions are attributable to the template effects of the dimeric structure of 1. The facility with which compounds 1 can be converted into alkoxydistannoxanes 2 and the synergistic effect of the proximate tin atoms of 2 play key roles in permitting smooth reactions and high selectivity. Another notable feature of compounds 1 is their unusually high solubility in organic solvents, even though the compounds have a metaloxane core as a major skeletal part. The double-layered structure of 1, in which the inorganic moiety is surrounded by eight alkyl groups, permits esterification to be driven to completion simply by heating a mixture of the carboxylic acid and the alcohol. The distannoxane-catalyzed esterification is irreversible, and thus, no hydrolysis of the product esters occurs when compounds 1 are used as catalysts.

  DOI：

  10.1021/jo00018a019
• 作为试剂：
  描述：

  过氧化二异丙苯 在 2,2-二甲基丙基丁酸酯 作用下， 生成 2-苯基-2-丙醇 、 苯乙酮
  参考文献：
  名称：

  Smith, John R. Lindsay; Nagatomi, Eiji; Stead, Angela, Journal of the Chemical Society. Perkin transactions II, 2000, # 6, p. 1193 - 1198

  摘要：

  DOI：

文献信息

• The autoxidation of aliphatic esters. Part 3. The reactions of alkoxyl and methyl radicals, from the thermolysis and photolysis of peroxides, with neopentyl esters
  作者：John R. Lindsay Smith、Eiji Nagatomi†、Angela Stead、David J. Waddington

  DOI：10.1039/b103555j

  日期：——

  This paper reports a study of the dimerisation of ester radicals arising from the thermolysis and photolysis of di-tert-butyl peroxide (DTBPO) and dicumyl peroxide [DCPO, bis(α,α-dimethylbenzyl) peroxide] in neopentyl butanoate and a selection of structurally related neopentyl esters, in the temperature range 298 to 438 K. The acyl moieties of these esters were chosen to incorporate a variety of structural types to provide mechanistic information about the reactions. At 438 K, the thermolyses of DTBPO and DCPO in neopentyl butanoate give six ester radical dimers (three pairs of diastereoisomers). The two major diastereoisomers threo- and meso-dineopentyl 2,3-diethylbutanedioate have been prepared and the crystal structure of the meso compound determined. Interestingly, the dimer product distribution is independent of the peroxide used. By contrast, at 298 K more than twice as many dimers are observed and the product distributions from the two peroxides are no longer the same. Similar results are also observed for the other neopentyl esters. Evidence is presented to show that the ester radicals arise from hydrogen atom abstraction from the esters by alkoxyl and methyl radicals; the latter being formed by the fragmentation of the alkoxyls. At 438 K the dimer product distributions are determined predominantly by a thermodynamically controlled equilibrium of ester radicals prior to dimerisation. Lowering the temperature leads to the increased importance of kinetic effects in determining the product distribution.

  本文报道了在温度范围298至438 K下，新戊酸新戊酯及一系列结构相关的新戊酯中，过氧化二叔丁酯（DTBPO）和二枯基过氧化物[DCPO，双（α，α-二甲基苄基）过氧化物]的热解和光解产生的酯基自由基二聚反应研究。这些酯的酰基部分被选定为包含多种结构类型，以便提供反应机理信息。在438 K温度下，DTBPO和DCPO在新戊酸新戊酯中的热解得到六种酯自由基二聚体（三对非对映异构体）。两种主要的非对映异构体，赤型二新戊基2,3-二乙基丁二酸酯和内消旋二新戊基2,3-二乙基丁二酸酯已被合成，并测定了内消旋化合物的晶体结构。有趣的是，二聚产物分布与所用过氧化物无关。相比之下，在298 K温度下观察到超过两倍的二聚体，且两种过氧化物的产物分布不再相同。在其他新戊酯中也观察到类似的结果。研究表明，酯自由基来源于烷氧基和甲基自由基从酯中抽取氢原子，后者是通过烷氧基的裂解形成的。在438 K时，二聚体产物分布主要由酯自由基二聚前的热力学控制平衡决定。降低温度使得动力学效应在决定产物分布中的作用增强。
• [EN] CYCLOALKENE DICARBOXYLIC ACID COMPOUNDS AS ANTI-INFLAMMATORY, IMMUNOMODULATORY AND ANTI-PROLIFERATORY AGENTS<br/>[FR] COMPOSES D'ACIDE DICARBOXYLIQUE DE CYCLOALCENE SERVANT D'AGENTS ANTI-INFLAMMATOIRES, D'IMMUNOMODULATION ET ANTI-PROLIFERATION
  申请人：4SC AG

  公开号：WO2004056746A1

  公开（公告）日：2004-07-08

  The present invention relates to compounds of the general formula (I) and salts and physiologically functional derivatives thereof, wherein A is a non-aromatic ring system containing 4 to 8 carbon atoms, wherein the ring system comprises at least one double bond and wherein one or more of the carbon atoms in the ring can be replaced by a group X, wherein X is selected from the group consisting of S, O, N, NR4, SO, CO or SO2; D is O, S, SO2, NR4 or CH2; Z1 and Z2 are independent from each other O, S, or NR5 ; R2 is H, OR6, or NHR7; E is an alkyl or cycloalkyl group or a monocyclic or polycyclic substituted or unsubstituted ring system which may contain one or more groups X and which contains at least one aromatic ring; Y is hydrogen, halogen, haloalkyl, haloalkyloxy, alkyl, cycloalkyl, a monocyclic or polycyclic substituted or unsubstituted ring system for the use as a medicament.

  本发明涉及通式（I）的化合物及其盐和生理功能衍生物，其中A是含有4至8个碳原子的非芳香环系统，其中环系统至少包含一个双键，环中的一个或多个碳原子可以被X基团取代，其中X选自S、O、N、NR4、SO、CO或SO2组成的群；D为O、S、SO2、NR4或CH2；Z1和Z2彼此独立地为O、S或NR5；R2为H、OR6或NHR7；E为烷基或环烷基基团或可能含有一个或多个X基团的单环或多环取代或未取代环系统，其中至少含有一个芳香环；Y为氢、卤素、卤代烷基、卤代烷氧基、烷基、环烷基，用作药物的单环或多环取代或未取代环系统。
• Novel compounds as anti-inflammatory, immunomodulatory and anti-proliferatory agents
  申请人：4 SC AG

  公开号：US20040176458A1

  公开（公告）日：2004-09-09

  The present invention relates to compounds of the general formula (I) and salt and physiologically functional derivatives thereof, 1 wherein A is a non-aromatic ring system containing 4 to; 8 carbon atoms, wherein the ring system comprises at least one double bond and wherein one or more of the carbon atoms in the ring can be replaced by a group X, wherein X is selected from the group consisting of S, O, N, NR 4 , SO, CO or SO 2 ; D is O, S, SO 2 , NR 4 or CH 2 ; Z 1 and Z 2 are independent from each other O, S, or NR 5 ; R 2 is H, OR 6 , or NHR 7 ; E is an alkyl or cycloalkyl group or a monocyclic or polycyclic substituted or unsubstituted ring system which may contain one or more groups X and which contains at least one aromatic ring; Y is hydrogen, halogen, haloalkyl, haloalkyloxy, alkyl, cycloalkyl, a monocyclic or polycyclic substituted or unsubstituted ring system for the use as a medicament.

  本发明涉及通式(I)的化合物以及其盐和生理功能衍生物，其中A是含有4至8个碳原子的非芳香环系统，环系统至少包含一个双键，环中的一个或多个碳原子可被X基团取代，X选自S、O、N、NR4、SO、CO或SO2；D是O、S、SO2、NR4或CH2；Z1和Z2彼此独立，为O、S或NR5；R2为H、OR6或NHR7；E是烷基或环烷基或含有至少一个芳香环的单环或多环取代或未取代环系统，该环系统可能含有一个或多个X基团；Y为氢、卤素、卤代烷基、卤代烷氧基、烷基、环烷基，单环或多环取代或未取代环系统，用作药物。
• [EN] NEW PYRAZOLE DERIVATIVES AS ANGIOTENSIN II ANTAGONIST<br/>[FR] NOUVEAUX DERIVES DE PYRAZOLE UTILISES COMME ANTAGONISTES DE L'ANGIOTENSINE II
  申请人：J. URIACH & CIA, S.A.

  公开号：WO1996004273A1

  公开（公告）日：1996-02-15

  (EN) Compounds of general formula (I) and their salts and solvates are angiotensin II receptor antagonists and as such are useful in the treatment of hypertension, congestive heat failure and elevated intraocular pressure. Pharmaceutical compositions including these compounds and processes for their preparation are also provided.(FR) Les composés de formule générale (I) (ainsi que leurs sels et solvates) sont des antagonistes du récepteur de l'angiotensine II et à ce titre sont utiles dans le traitement de l'hypertension, de l'insuffisance cardiaque congestive et de l'hypertension intra-oculaire. Des compositions pharmaceutiques renfermant ces composés et des procédés pour leur préparation sont également décrits.

  (中文) 通式 (I) 及其盐和溶剂化合物是血管紧张素 II 受体拮抗剂，因此在治疗高血压、充血性心力衰竭和眼内压升高方面非常有用。还提供了包括这些化合物的药物组合物和其制备方法。
• Novel acyclic nucleoside phosphonate derivatives, salts thereof and process for the preparation of the same
  申请人：CHO Dong-Gyu

  公开号：US20100004440A1

  公开（公告）日：2010-01-07

  The present invention relates to an acyclic nucleoside phosphonate derivative which is useful as an antiviral agent (particularly, against hepatitis B virus), pharmaceutically acceptable salts, stereoisomers, and a process for the preparation thereof.

  本发明涉及一种无环核苷酸膦酸酯衍生物，其可用作抗病毒剂（特别是针对乙型肝炎病毒），药学上可接受的盐，立体异构体以及其制备方法。