CAS: 97-87-0; Butyl Isobutyrate

• 英文名称Butyl Isobutyrate
• 中文名称异丁酸丁酯
• IUPAC名称butyl isobutyrate
• 其它别名2-甲基丙酸丁酯; Butyl Isobutyrate; N-Butyl Isobutyrate; Isobutyric Acid N-Butyl Ester
• CAS编号97-87-0
• MFCD编号:MFCD00048773
• EINECS号:202-614-6
• FDA UNII编号:PW9UJ5C0F3
• 分子式:C8H16O2
• 分子量:144.21
• 产品CID: 2023306
• 产品分类有机原料→分子砌块→脂肪链类化合物

• 相似结构搜索
• InChIKey: JSLCOZYBKYHZNL-UHFFFAOYSA-N
• InChI=1S/C8H16O2/c1-4-5-6-10-8(9)7(2)3/h7H,4-6H2,1-3H3…
• 计算化学: 氢键受体数2.0氢键供体数0.0可旋转键数4.0

相似化合物

物理性质

• 熔点-88.07 °C
• 沸点155-156 °C at 760 mmHg
• 闪点110 °F
• 密度0.862 g/mL at 25 °C(文献)
• PSA:26.3
• LogP:1.9857
• 折射率n20/D 1.401(文献)
• 蒸汽压0.0275 mmHg at 25 °C
• 溶解性miscible in alcohol, ether, most fixed oils; insoluble in glycerin, propylene glycol, water
• 外观形态无色至几乎无色透明液体
• 储存条件库房通风低温干燥环境,防火,与氧化剂分开存放
• 产品应用异丁酸丁酯(97-87-0)用途:70多年前已广泛应用于各类香精中.日化香精中作为头香的协调修饰剂.
• 性质描述密度0.859-0.864,沸点166°C,折射率1.401-1.404,闪点45°C,无色液体,具有新鲜苹果和菠萝的香味.

MSDS等安全信息

• GHS象形图
• GHS符号GHS02;
  注释: Flame
• 危险类别易燃液体 类别3
  皮肤腐蚀/刺激 类别2
  严重眼刺激 类别2
  特定目标器官毒性 - 单次接触 类别3
• 警示词Warning(警告)
• 危险描述H226 |易燃液体和蒸气.
  H315 |造成皮肤刺激.
  H319 |造成严重眼刺激.
  H335 |可能引起呼吸道刺激.
• 防范说明P210-P233-P240-P241-P242-P243-P261-P264-P271-P280-P302+P352-P304+P340-P362+P364-P370+P378-P405-P501
• 危险等级3
• UN编号3272.0
• 危险品标志Xi
• 包装等级Ⅲ
• 安全声明26
• 危险类别码10-36/37/38
• WGK Germany2

欧盟法规

上下游产品

合成工艺路线路线简述

• 79-31-2 + 71-36-3 = 97-87-0
  反应条件:1.1 Catalysts: Sulfate,Tin Oxide (Sno2) Solvents: Cyclohexane; Rt -> Reflux; 2.5 H,Reflux; Cooled1.2 Reagents: Sodium Carbonate Solvents: Water; Neutralized
  标题:Composite Diatomite-Solid Acid Catalyst For Synthesis Of Butyl-Isobutyrate
  作者:Chen,Danyun; Wang,Shuli; He,Jianying
  参考文献:Shiyou Huagong 日期:2010 卷标:39(2) 页码:157-161]
  
  79-31-2 + 71-36-3 = 97-87-0
  反应条件:1.1 Catalysts: Lanthanum,Titania,Sulfate Solvents: Toluene
  标题:The Catalytic Synthesis Of Butyl Isobutyrate By So42-/tio2/la3+ Rare-Earth Solid Superacid
  作者:Lin,Jin; Liu,Huating; Wang,Lanzhi
  参考文献:Xiangliao Xiangjing Huazhuangpin 日期:2000 卷标:(1) 页码:6-8]
  
  71-36-3 + 31416-34-9 = 97-87-0
  反应条件:1.1 Reagents: Sulfuric Acid Solvents: Water; 92 °C; 92 °C -> 95 °C
  标题:Method For Treating Isobutyrate-Containing Wastewater By Alcohol Esterification Process
  参考文献:China]
  
  79-31-2 + 71-36-3 = 97-87-0
  反应条件:1.1 Catalysts: Ceric Sulfate Solvents: Benzene; 60 Min,Reflux
  标题:Synthesis Of Butyl Isobutyrate Catalyzed By Cerium Sulfate
  作者:Zhou,Hui; Yang,Weibing; Sun,Degong; He,Jianying; Chen,Danyun
  参考文献:Yingyong Huagong 日期:2009 卷标:38(6) 页码:813-814]
  
  70737-85-8 = 97-87-0
  反应条件:1.1 Reagents: Boron Trifluoride,Mercuric Oxide
  标题:Pentaatomic Heteroaromatic Compounds. Part Xi. New Route To Esters From 2-Substituted-1,3-Benzoxathiolium Tetrafluoroborates. An Effective Protection Of Esters Against Nucleophilic Attack
  作者:Aimo,Giuseppe; Degani,Iacopo; Fochi,Rita
  参考文献:Synthesis 日期:1979 卷标:(3) 页码:223-7]
  
  563-83-7 + 71-36-3 = 97-87-0
  反应条件:1.1 Catalysts: Bis[μ-[1,3,5-Benzenetricarboxylato(3-)-Ko1:Ko′1]]Hexakis[μ-(Formato-Ko:Ko′)]Tetr...; 24 H,150 °C
  标题:Zr-Mof-808 As Catalyst For Amide Esterification
  作者:Villoria-Del-Alamo,Beatriz; Rojas-Buzo,Sergio; Garcia-Garcia,Pilar; Corma,Avelino
  参考文献:Chemistry - A European Journal 日期:2021 卷标:27(14) 页码:4588-4598]
  
  65039-03-4 + 109-69-3 + 5711-69-3 = 97-87-0
  反应条件:1.1 3 H,70 °C
  标题:Esterification Of Carboxylate-Based Ionic Liquids With Alkyl Halides
  作者:Zhao,Bin; Greiner,Lasse; Leitner,Walter
  参考文献:Chemical Communications (Cambridge 日期:2011 卷标:47(10) 页码:2973-2975]
  
  79-31-2 + 71-36-3 = 97-87-0
  反应条件:1.1 Catalysts: Silica,1H-Imidazole,1-Hexyl-,Sulfate (1:1); 2 H,Reflux
  标题:Preparation And Application Of Supported Ionic Liquid Catalyst For Esterification Of Acid And Alcohol
  参考文献:China]
  
  = 97-87-0
  反应条件:1.1 Reagents: Hydrogen Catalysts: Palladium Solvents: Water; 1 Atm,35 °C
  标题:Enhanced Pd-Catalyzed Hydrogenation Of Olefins Within Polymeric Microreactors Under Organic/aqueous Biphasic Conditions
  作者:Lan,Yang; Zhang,Minchao; Zhang,Wangqing; Yang,Li
  参考文献:Chemistry - A European Journal 日期:2009 卷标:15(15) 页码:3670-3673]
  
  = 97-87-0
  反应条件:1.1 Reagents: Sodium Hydroxide,Hydrogen,Hydrochloric Acid Catalysts: Rhodium Solvents: Toluene,Water; Ph 7; 2.5 H,Ph 3
  标题:Ph-Responsive Pickering Emulsion Stabilized By Polymer-Coated Silica Nanoaggregates And Applied To Recyclable Interfacial Catalysis
  作者:Luo,Ruidong; Dong,Jinfeng; Luo,Yunbai
  参考文献:Rsc Advances 日期:2020 卷标:10(69) 页码:42423-42431]
  
  = 97-87-0
  反应条件:1.1 Catalysts: Octyltrimethoxysilane,Silica,3-[(Trimethoxysilyl)Propyl]Diethylenetriamine Solvents: Toluene; 4 H,110 °C1.2 Reagents: Sodium Borohydride Catalysts: Palladium Diacetate Solvents: Ethanol,Toluene; 4 H,Rt1.3 Reagents: Hydrogen Solvents: Ethyl Acetate,Water; 1.5 H,2 Mpa,40 °C1.4 Reagents: Hydrochloric Acid Solvents: Water; Ph 3 - 4
  标题:A Ph-Switched Pickering Emulsion Catalytic System: High Reaction Efficiency And Facile Catalyst Recycling
  作者:Huang,Jianping; Yang,Hengquan
  参考文献:Chemical Communications (Cambridge 日期:2015 卷标:51(34) 页码:7333-7336]
  
  79-31-2 + 71-36-3 = 97-87-0
  反应条件:1.1 100 Min,Rt1.2 Reagents: Sodium Hydroxide Solvents: Water; Neutralized
  标题:Synthesis Of Butyl-Isobutyrate With Composite Kaolin Solid Acid As Catalyst
  作者:Chen,Danyun; Zhou,Hui; He,Jianying
  参考文献:Feijinshukuang 日期:2010 卷标:33(1) 页码:28-30]
  
  97-72-3 + 71-36-3 = 97-87-0
  反应条件:1.1 Reagents: Triethylamine Catalysts: Pyridinium,4-(Dimethylamino)-1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecaf...; 24 H,Rt
  标题:Fluorous 4-N,N-Dimethylaminopyridium Iodide: Recyclable Organocatalysts By Precipitation For Acylation Reaction At Room Temperature
  作者:Yi,Wen-Bin; Zhu,Yi-Wei; Cai,Chun
  参考文献:Catalysis Communications 日期:2013 卷标:41 页码:26-28]
  
  79-31-2 + 71-36-3 = 97-87-0
  反应条件:1.1 Catalysts: Triacylglycerol Lipase Solvents: Heptane; 24 H,40 °C
  标题:Structure-Function Correlation In Lipase Catalysed Esterification Reactions Of Short And Medium Carbon Chain Length Alcohols And Acids
  作者:Divakar,Soundar
  参考文献:Indian Journal Of Chemistry 日期:2002 卷标:(2002) 页码:1919-1922]
  
  = 97-87-0
  反应条件:1.1 Reagents: Hydrogen Catalysts: Palladium Solvents: Diethyl Ether,Water; 2.5 H,30 °C1.2 Reagents: Hydrochloric Acid Solvents: Water; 490 Min,Ph 3 - 4,30 °C
  标题:A Mesoporous Silica Nanocomposite Shuttle: Ph-Triggered Phase Transfer Between Oil And Water
  作者:Wang,Haixia; Yang,Hengquan; Liu,Huanrong; Yu,Yuhong; Xin,Hongchuan
  参考文献:Langmuir 日期:2013 卷标:29(22) 页码:6687-6696]
  
  71-36-3 = 97-87-0
  反应条件:1.1 Reagents: Pyridine Catalysts: 4-(Dimethylamino)Pyridine Solvents: Dichloromethane; 30 Min,0 °C; 2 H,Rt
  标题:Nematicidal Activity Of Natural Ester Compounds And Their Analogues Against Pine Wood Nematode,Bursaphelenchus Xylophilus
  作者:Seo,Seon-Mi; Kim,Junheon; Koh,Sang-Hyun; Ahn,Young-Joon; Park,Il-Kwon
  参考文献:Journal Of Agricultural And Food Chemistry 日期:2014 卷标:62(37) 页码:9103-9108]
  
  79-31-2 + 71-36-3 = 97-87-0
  反应条件:1.1 Solvents: Hexane,Water; 24 H,35 °C1.2 Reagents: Sodium Carbonate Solvents: Water; Neutralized
  标题:Hydrolysis And Esterification Reactions In Aqueous And Organic Medium: Study Of The Selectivity Activity Of An Acetonic Powder From The Dromedary Liver
  作者:Alirachedi,F.; Ferkous,F.; Djeghaba,Z.
  参考文献:Research Journal Of Applied Sciences 日期:2007 卷标:2(2) 页码:136-140]
  
  17158-31-5 + 71-36-3 = 97-87-0
  反应条件:1.1 Solvents: Nitromethane
  标题:Stable Carbonium Ions. Iv. Secondary And Tertiary Alkyl And Aralkyl Oxocarbonium Hexafiuoroantimonates. Formation And Identification Of The Trimethylcarbonium Ion By Decarbonylation Of The Tert-Butyl Oxocarbonium Ion
  作者:Olah,George A.; Tolgyesi,William S.; Kuhn,Stephen J.; Moffatt,Maryanne E.; Bastien,Ivan J.; Et Al
  参考文献:Journal Of The American Chemical Society 日期:1963 卷标:85 页码:1328-34]
  
  430-92-2 + 71-36-3 = 97-87-0
  反应条件:1.1 Reagents: Triethylamine
  标题:Hexafluoropropene Oxide
  作者:Oppenheimer,Jossian; Hsung,Richard P.; Li,Hongyan; Lu,Ting; Wei,Yonggang
  参考文献:E-Eros Encyclopedia Of Reagents For Organic Synthesis 日期:2007 页码:1-11]
  
  81357-56-4 + 24406-16-4 = 97-87-0
  反应条件:1.1 Reagents: Oxygen
  标题:Reaction Of Lithium Dialkylcuprates With S-2-Pyridyl Thioates In The Presence Of Oxygen. A Carboxylic Ester Synthesis
  作者:Kim,Sunggak; Lee,Jae In; Chung,Bong Young
  参考文献:Journal Of The Chemical Society 日期:1981 卷标:(1981) 页码:1231-2

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  2912120000-乙醛
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