monobutyl citrate | 118068-28-3

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: monobutyl citrate
• 英文别名: 1-butyl citrate；2-Hydroxy-1,2,3-propanetricarboxylic Acid 1-Butyl Ester；2-(2-butoxy-2-oxoethyl)-2-hydroxybutanedioic acid
• CAS: 118068-28-3
• 化学式: C₁₀H₁₆O₇
• 分子量: 248.233
• InChiKey: TWUZWTIVCCRAAD-UHFFFAOYSA-N

物化性质

• 沸点：
  444.8±45.0 °C(Predicted)
• 密度：
  1.349±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.1
• 重原子数：
  17
• 可旋转键数：
  9
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.7
• 拓扑面积：
  121
• 氢给体数：
  3
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  monobutyl citrate 生成 citric acid α-butyl ester-β,α'-dimethyl ester
  参考文献：
  名称：

  ANIKINA, E. V.;VERESHCHAGIN, A. L.;SYRCHINA, A. I.;LARIN, M. F.;SEMENOV, +, XIMIYA PRIROD. SOED.,(1988) N 4, S. 599-600

  摘要：

  DOI：
• 作为产物：
  描述：

  柠檬酸 、 正丁醇 在 tetrabutoxytitanium 作用下， 反应 4.0h， 生成 monobutyl citrate 、 tributyl citrate 、 dibutyl citrate
  参考文献：
  名称：

  Esterification of citric acid with n-butanol over zirconium sulfate supported on molecular sieves

  摘要：

  Solid acid catalysts consisting of zirconium sulfate (ZS) supported on a series of molecular sieves including HZSM-5, HMS and MCM-41 were prepared and used in the esterification of citric acid with n-butanol to produce tributyl citrate (TBC). Highly dispersed ZS was supported on 40 wt.% ZS/HMS or ZS/MCM-41. whereas HZSM-5 loaded more bulk ZS species. The ZS loading and type of support showed obvious effect on thermal stability, acidity and type of acid sites. In the esterification of citric acid, 40 wt.% ZS/HMS or ZS/MCM-41 exhibited higher catalytic activity than pure ZS or 40 wt.% ZS/HZSM-5. An investigation focused on ZS/HMS showed that Bronsted and Bronsted + Lewis acid sites acted as the active center for the esterification reaction. 40 wt.% ZS/HMS calcined at 180 degrees C obtained the highest conversion of citric acid and TBC yield. The reaction was found to obey an Eley-Rideal mechanism. (C) 2013 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molcata.2013.10.001

文献信息

• [EN] COMPOSITIONS AND METHODS FOR THE TREATMENT OF ATHEROTHROMBOSIS<br/>[FR] COMPOSITIONS ET PROCÉDÉS POUR LE TRAITEMENT DE L'ATHÉROTROMBOSE
  申请人：KANDULA MAHESH

  公开号：WO2013024376A1

  公开（公告）日：2013-02-21

  The disclosures herein provide compounds of formula I or its pharmaceutical acceptable salts, as well as polymorphs, enantiomers, stereoisomers, solvates, and hydrates thereof. These salts may be formulated as pharmaceutical compositions. The pharmaceutical compositions may be formulated for peroral administration- transdermal administration, transmucosal, syrups, topical, extended release, sustained release, or injection. Such compositions may foe used to treatment of vascular disorders or conditions such as thrombotic cerebrovascular or cardiovascular disease or its associated complications.

  本公开提供公式I的化合物或其药用可接受的盐，以及其多晶型、对映体、立体异构体、溶剂合物和水合物。这些盐可以制成药物组合物。药物组合物可以用于口服、经皮、经粘膜、糖浆、局部、延长释放、持续释放或注射的给药。这种组合物可用于治疗血管疾病或病况，如血栓性脑血管或心血管疾病或其相关并发症。
• [EN] METHOD FOR THE PRODUCTION OF METHYLSUCCINIC ACID AND THE ANHYDRIDE THEREOF FROM CITRIC ACID<br/>[FR] PROCÉDÉ DE PRODUCTION D'ACIDE MÉTHYLSUCCINIQUE ET DE SON ANHYDRIDE À PARTIR D'ACIDE CITRIQUE
  申请人：UNIV LEUVEN KATH

  公开号：WO2018065475A1

  公开（公告）日：2018-04-12

  A process for the preparation of methylsuccinic acid in any form, including its salts, its mono- and diester derivatives and the anhydride thereof, which comprises reacting citric acid or a derivative thereof in decarboxylation conditions, said process comprising (i) reacting citric acid or mono- and diester derivatives thereof in a non- aqueous solvent, specifically excluding alcohols, on a metallic catalyst at a temperature between 50 to 400°C and under a partial hydrogen pressure from 0.1 to 50 bar or (ii) reacting citric acid or any salt thereof or mono-, di- and triester derivatives thereof on a metallic catalyst in solvents comprising at least 5% water, at a temperature of from 50 to 400°C under a hydrogen partial pressure from 0.1 to 400 bar

  一种制备甲基琥珀酸及其盐、单酯和二酯衍生物以及其酐的方法，包括在脱羧条件下反应柠檬酸或其衍生物，所述方法包括(i) 在非水溶剂中在金属催化剂上以50至400°C的温度和0.1至50巴的部分氢压力下反应柠檬酸或其单酯和二酯衍生物，特别排除醇；或(ii) 在含水量至少为5%的溶剂中，在50至400°C的温度下，在0.1至400巴的氢分压下反应柠檬酸或其任何盐或其单酯、二酯和三酯衍生物上。
• [EN] COMPOSITIONS AND METHODS FOR THE TREATMENT OF CHRONIC PAIN<br/>[FR] COMPOSITIONS ET PROCÉDÉS POUR LE TRAITEMENT D'UNE DOULEUR CHRONIQUE
  申请人：KANDULA MAHESH

  公开号：WO2013030692A1

  公开（公告）日：2013-03-07

  The disclosures herein provide compounds of formula (I) or its pharmaceutical acceptable salts, as well as polymorphs, enantiomers, stereoisomers, solvates, and hydrates thereof. These salts may be formulated as pharmaceutical compositions. The pharmaceutical compositions may be formulated for peroral administration, transdermal administration, transmucosal, syrups, topical, extended release, sustained release, or injection. Such compositions may be used to treatment of neurological disorders or conditions such as pain or its associated complications.

  本公开提供公式(I)或其药用可接受盐，以及其多晶型、对映体、立体异构体、溶剂合物和水合物。这些盐可以制成药物组合物。药物组合物可以用于口服给药、经皮给药、经粘膜给药、糖浆、局部给药、延长释放、持续释放或注射。这些组合物可用于治疗神经系统疾病或疼痛及其相关并发症。
• [EN] ANTIPARASITIC COMPOUNDS<br/>[FR] COMPOSES ANTIPARASITAIRES
  申请人：SCYNEXIS INC

  公开号：WO2015073797A1

  公开（公告）日：2015-05-21

  The invention relates to 1,2,4 -thiadiazole derivatives and their use to treat parasites.

  这项发明涉及1,2,4-噻二唑衍生物及其用于治疗寄生虫的用途。
• Process for reactive esterification distillation
  申请人：Board of Trustees of Michigan State University

  公开号：EP1849764A1

  公开（公告）日：2007-10-31

  A process for producing organic acid di- or tri-esters, particularly citric acid tri-esters, with the available acid groups esterified using countercurrent reactive distillation using acid catalysts in a structured packing is described. In the reactive distillation an organic acid di- or triester is formed by chemical reaction and purified to its final state within the single column. Organic acid di- or tri-esters are produced at relatively low cost, with less waste production in by-products of the reaction, and in a less complicated manner than prior processes. Organic acid di- and tri-esters have uses as solvents, as plasticizers and in conversion products.

  描述了一种利用逆流反应蒸馏和酸催化剂在结构填料中酯化可用酸基的工艺，特别是生产有机酸二酯或三酯，尤其是柠檬酸三酯的工艺。在反应蒸馏中，通过化学反应形成有机酸二酯或三酯，并在单个塔内将其纯化到最终状态。相比之前的工艺，有机酸二酯或三酯的生产成本较低，反应副产物的废物产生较少，并且生产方式较为简单。有机酸二酯和三酯可用作溶剂、增塑剂和转化产品。