CAS: 97-85-8; Isobutyl Isobutyrate

该化合物是一种该化合物是一种清晰,无色液体,其沸点低,有机溶剂溶性高,适合食品,化妆品和工业配方. 化合物在标准储存条件下表现出高纯度和稳定性,确保配方的一贯性能. 其低毒性和有利的挥发性剖面图使其成为提高消费品感官特性的一个实用选择. 此外,异丁基异丁酸盐因其与其他酯的有效合成和兼容性而具有价值,为产品开发提供了多种用途.

⚠️危险化学品目录(2015年版) 易燃液体,类别3
英文名称Isobutyl Isobutyrate
中文名称异丁酸异丁酯
IUPAC名称2-methylpropyl 2-methylpropanoate
其它别名Isobutyl isobutanoate
CAS编号97-85-8
MFCD编号:MFCD00008916
EINECS号:202-612-5
FDA UNII编号:Y495J99R5D
分子式:C8H16O2
分子量:144.21
产品CID: 2023240
产品分类香精与香料 → 合成香料 → 羧酸及酯类香料

相似结构搜索
InChIKey: RXGUIWHIADMCFC-UHFFFAOYSA-N
InChI=1S/C8H16O2/c1-6(2)5-10-8(9)7(3)4/h6-7H,5H2,1-4H3…
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

物理性质

熔点−81 °C(文献)
沸点144.4±8.0 °C at 760 mmHg
闪点37.2±0.0 °C
密度0.9±0.1 g/cm3
PSA:26.3
LogP:2.47
折射率1.410
蒸汽压5.1±0.3 mmHg at 25°C
溶解性1g/l
敏感性1.具有酯的一般化学性质，在氢氧化钾作用下能发生水解。2.稳定性稳定3.禁配物强氧化剂、强碱4.聚合危害不聚合
外观形态无色液体
储存条件储存注意事项储存于阴凉、通风的库房。远离火种、热源。库温不宜超过37°C。保持容器密封保存。应与氧化剂、碱类分开存放，切忌混储。采用防爆型照明、通风设施。禁止使用易产生火花的机械设备和工具。储区应备有泄漏应急处理设备和合适的收容材料。
产品应用用于合成香料.
性质描述密度0.856,熔点-80°C,沸点148°C,折射率1.398-1.400,闪点40°C,无色液体,具有新鲜葡萄和菠萝的香味.

MSDS等安全信息

GHS象形图
GHS符号GHS02 & GHS07;
注释: Flame & Exclamation mark
危险类别易燃液体类别3
特定目标器官毒性 - 单次接触类别3
水生慢性毒性类别3
皮肤腐蚀/刺激类别2
严重眼刺激类别2
易燃液体类别2
生殖毒性类别1B
急性毒性类别4(吸入)
警示词Warning(警告)
危险描述H226 |易燃液体和蒸气.
H336 |可能引起嗜睡或头晕.
H412 |对水生生物有害并具有长期持续影响.
H335 |可能引起呼吸道刺激.
H315 |造成皮肤刺激.
H319 |造成严重眼刺激.
H225 |高度易燃液体和蒸气.
H360FD |可能损害生育能力. 可能对胎儿造成损害.
H332 |吸入有害.
防范说明P261,P305+P351+P338
UN编号2528.0
危险品标志Xi: Irritant;
安全声明S16-S26-S36
危险类别码R10
WGK Germany2

欧盟法规

REACH注册ECHA物质ECHA物质C&L通报REACH预注册

上下游产品

合成工艺路线路线简述

合成目标产物 Isobutyl Isobutyrate 主要起始原料 2-Methyl-1-Propanol And Isobutyric Acid
79-31-2 = 97-85-8
反应条件:1.1 Catalysts: 1-Butyl-3-Methylimidazolium Hydrogen Sulfate; Rt -> 80 °C; 3 H,80 °C; 3 H,80 °C1.1 Catalysts: Gallium Sulfate (With 732 Type Strong Acid Cation Ion Exchange Resin); 60 Min,Heated1.2 Reagents: Sodium Carbonate Solvents: Water; Ph 7 - 81.1 Catalysts: Triacylglycerol Lipase Solvents: Heptane; 24 H,40 °C
标题:Preparation Of Long-Chain Ester For Food Flavoring And Additivesynthesis Of Isobutyl Isobutyrate Catalyzed By Gallium Sulfate Modified Strong Acid Cation Ion Exchange Resinstructure-Function Correlation In Lipase Catalysed Esterification Reactions Of Short And Medium Carbon Chain Length Alcohols And Acids
作者:Chen,Dan-Yun; Et Al Divakar,Soundar
参考文献:China 日期:2010 卷标:(2010) 页码:122-124]

= 97-85-8
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; Et Al
参考文献:Journal Of Agricultural And Food Chemistry 日期:2014 卷标:62(37) 页码:9103-9108]

= 97-85-8 [标题:Reaction Conditions
标题:Method For Producing Lower Ester By Dehydrogenation Of Alcohol (And Aldehyde) Using Catalyst Containing Zinc,Aluminum,Zirconium,And Copperoxidative Esterification Of Primary Alcohols By Nabro3/nahso3 Reagent In Aqueous Medium(η3-Oxaallyl)Rhodium(I) Complexes As Catalyst Precursors For The Disproportionation Of Aldehydes
作者:Takase,Kiyoshi; Et Al Slough,Greg A.; Et Al
参考文献:World Intellectual Property Organization 日期:1995 卷标:13(9) 页码:871-2]

100-52-7 = 97-85-8 + 103-28-6
反应条件:1.1 Catalysts: 2111193-89-4 Solvents: Benzene-D6; 1.5 H,Rt1.2 Reagents: Methanol,Oxygen; Rt
标题:Thorium Complexes Possessing Expanded Ring N-Heterocyclic Iminato Ligands: Synthesis And Applications
作者:Ghatak,Tapas; Et Al
参考文献:Dalton Transactions 日期:2017 卷标:46(36) 页码:12005-12009]

= 97-85-8
反应条件:1.1 Reagents: Carbon Tetrachloride Catalysts: Tris(Acetylacetonato)Manganese; 1 H,200 °C; 200 °C -> 20 °C
标题:Generation Of Alkyl Hypochlorites In The Oxidation Of Alcohols With Carbon Tetrachloride Catalyzed By Vanadium And Manganese Compounds
作者:Khusnutdinov,R. I.; Et Al
参考文献:Russian Chemical Bulletin (Translation Of Izvestiya Akademii Nauk 日期:2002 卷标:51(11) 页码:2074-2079]

= 97-85-8 + 79-31-2
反应条件:1.1 Reagents: Oxygen; 24 H,12 Bar,Rt -> 120 °C
标题:One-Step Solvent-Free Aerobic Oxidation Of Aliphatic Alcohols To Esters Using A Tandem Sc-Ru-Mof Catalyst
作者:Feng,Tingkai; Et Al
参考文献:Green Chemistry 日期:2022 卷标:24(4) 页码:1474-1480]

2043-61-0 = 97-85-8 + 2611-02-1 + 37139-85-8
反应条件:1.1 Catalysts: Zirconocene Chloride Hydride Solvents: Diethyl Ether1.2 -
标题:Selective Dimerization Of Aldehydes To Esters Catalyzed By Zirconocene And Hafnocene Complexes
作者:Morita,Kenichi; Et Al
参考文献:Organometallics 日期:1993 卷标:12(9) 页码:3748-52]

2043-61-0 = 97-85-8 + 63604-65-9 + 2611-02-1
反应条件:1.1 Catalysts: Zirconocene Chloride Hydride Solvents: Diethyl Ether1.2 -
标题:Selective Dimerization Of Aldehydes To Esters Catalyzed By Zirconocene And Hafnocene Complexes
作者:Morita,Kenichi; Et Al
参考文献:Organometallics 日期:1993 卷标:12(9) 页码:3748-52]

= 97-85-8 + 764-13-6
反应条件:1.1 Reagents: Oxygen Catalysts: Chromium Copper Oxide; 320 °C2.1 Acidified,Reflux3.1 Catalysts: Niobic Acid; 600 Psi,220 °C
标题:Variations On Prins-Like Chemistry To Produce 2,5-Dimethylhexadiene From Isobutanol
参考文献:United States]

= 97-85-8
反应条件:1.1 Catalysts: 2111193-89-4 Solvents: Benzene-D6; 2 H,Rt1.2 Reagents: Methanol,Oxygen; Rt1.1 Catalysts: [1,3-Bis[2,6-Bis(1-Methylethyl)Phenyl]-1,3-Dihydro-2H-Imidazol-2-Iminato-Kn2]Met... Solvents: Benzene-D6; 3 H,Rt1.2 Solvents: Methanol1.1 Catalysts: (T-4)-[1,3-Bis[2,6-Bis(1-Methylethyl)Phenyl]-1,3-Dihydro-2H-Imidazol-2-Iminato-K... Solvents: Benzene-D6; 12 H,Rt1.2 Reagents: Oxygen Solvents: Methanol; Rt
标题:Thorium Complexes Possessing Expanded Ring N-Heterocyclic Iminato Ligands: Synthesis And Applicationsmixed Imidazolin-2-Iminato-Cp* Thorium(Iv) Complexes: Synthesis And Reactivity Toward Oxygen-Containing Substratesmono(Imidazolin-2-Iminato) Actinide Complexes: Synthesis And Application In The Catalytic Dimerization Of Aldehydes
作者:Ghatak,Tapas; Et Al Karmel,Isabell S. R.; Et Al Karmel,Isabell S. R.; Et Al
参考文献:Dalton Transactions 日期:2017 卷标:46(36) 页码:12005-12009]

31416-34-9 = 97-85-8
反应条件:1.1 Reagents: Sulfuric Acid Solvents: Water; 90 °C; 90 °C -> 107 °C
标题:Method For Treating Isobutyrate-Containing Wastewater By Alcohol Esterification Process
参考文献:China]

= 97-85-8
反应条件:1.1 Reagents: Disodium Phosphate,Benzyltrimethylammonium Tribromide Solvents: Carbon Tetrachloride,Water1.1 Catalysts: (Tb-5-11)-[2-[bis(1-Methylethyl)Phosphino-Kp]-N-[2-[bis(1-Methylethyl)Phosphino-...; 72 H,120 °C1.1 Reagents: Alumina,Pyridinium Chlorochromate; 0 - 5 °C; 4 H,Rt
标题:Oxidation Using Quaternary Ammonium Polyhalides. Iii. An Effective Oxidation Of Alcohols And Ethers By The Use Of Benzyltrimethylammonium Tribromidemanganese Pincer Complexes For The Base-Free,Acceptorless Dehydrogenative Coupling Of Alcohols To Esters: Development,Scope,And Understandingremarkable Reactivity Of Pyridinium Chlorochromate Adsorbed On Neutral Alumina Under Solvent-Free Conditions
作者:Kajigaeshi,Shoji; Et Al Nguyen,Duc Hanh; Et Al Bhar,Sanjay; Et Al
参考文献:Bulletin Of The Chemical Society Of Japan 日期:1989 卷标:62(8) 页码:2585-8]

759-05-7 = 97-85-8
反应条件:1.1 Reagents: Oxygen,4-(2-Aminoethyl)Benzenesulfonyl Fluoride Hydrochloride Solvents: Water; 20 H,Ph 7.5,30 °C
标题:Preparation Of Isobutyrate Ester Producing-Microorganism For Fermentative Production
参考文献:Japan]

3597-91-9 = 97-85-8 + 1311286-87-9
反应条件:1.1 Reagents: Benzyl Chloride,Tripotassium Phosphate Catalysts: Palladium Diacetate,1,1′-(9,9-Dimethyl-9H-Xanthene-4,5-Diyl)Bis[1,1-Diphenylphosphine]; 90 Min
标题:Mechanochemical Palladium-Catalyzed Oxidative Esterification Of Alcohols
作者:Van Bonn,Pit; Et Al
参考文献:Acs Sustainable Chemistry & Engineering 日期:2022 卷标:10(4) 页码:1361-1366]

79-31-2 = 97-85-8
反应条件:1.1 Reagents: Hydrogen Catalysts: Iridium(2+),Aqua(1,1′,4,4′,5,5′,6,6′-Octahydro[2,2′-Bipyrimidine]-5,5′-Diol-Kn1...; 20 H,5 Mpa,80 °C1.1 Reagents: Hydrogen Catalysts: Iridium(2+),Aqua(1,1′,4,4′,5,5′,6,6′-Octahydro[2,2′-Bipyrimidine]-5,5′-Diol-Kn1...; 20 Atm,Rt; Rt -> 80 °C; 20 H,50 Atm,80 °C
标题:Hydrogenation Of Alkyl Carboxylic Acids With Tetrahydropyrimidine-Derived Iridium Complexes Under Mild Conditionsmetal Complex Catalyst And Its Application Method For Catalytic Reduction Of Carboxylic Acid Into Alcohol
作者:Lu,Sheng-Mei; Et Al
参考文献:Acs Catalysis 日期:2022 卷标:12(15) 页码:9238-9243]

3597-91-9 = 97-85-8 + 1311286-87-9 + 927660-73-9
反应条件:1.1 Reagents: Benzyl Chloride,Tripotassium Phosphate Catalysts: Palladium Diacetate,1,1′-(9,9-Dimethyl-9H-Xanthene-4,5-Diyl)Bis[1,1-Diphenylphosphine]; 90 Min
标题:Mechanochemical Palladium-Catalyzed Oxidative Esterification Of Alcohols
作者:Van Bonn,Pit; Et Al
参考文献:Acs Sustainable Chemistry & Engineering 日期:2022 卷标:10(4) 页码:1361-1366]

6623-96-7 + 13262-24-3 = 97-85-8 + 764-13-6
反应条件:1.1 Catalysts: Niobic Acid; 600 Psi,220 °C
标题:Variations On Prins-Like Chemistry To Produce 2,5-Dimethylhexadiene From Isobutanol
参考文献:United States]

= 97-85-8
反应条件:1.1 Reagents: Carbon Tetrachloride Catalysts: Vanadyl Acetylacetonate; 1 H,150 °C; 150 °C -> 20 °C
标题:Generation Of Alkyl Hypochlorites In The Oxidation Of Alcohols With Carbon Tetrachloride Catalyzed By Vanadium And Manganese Compounds
作者:Khusnutdinov,R. I.; Et Al
参考文献:Russian Chemical Bulletin (Translation Of Izvestiya Akademii Nauk 日期:2002 卷标:51(11) 页码:2074-2079]

= 97-85-8 + 79-31-2
反应条件:1.1 Catalysts: Triethylamine,Aluminum Chloride Solvents: Dichloromethane; 2 D,Rt1.1 Catalysts: Triethylamine,Aluminum Chloride Solvents: Dichloromethane; 2 D,Rt
标题:Disproportionation Of Aliphatic And Aromatic Aldehydes Through Cannizzaro,Tishchenko,And Meerwein-Ponndorf-Verley Reactionsdisproportionation Of Aliphatic And Aromatic Aldehydes Through Cannizzaro,Tishchenko,And Meerwein-Ponndorf-Verley Reactions
作者:Sharifi,Sina; Et Al Sharifi,Sina; Et Al
参考文献:Monatshefte Fuer Chemie 日期:2021 卷标:152(7) 页码:803-808]

= 97-85-8 + 764-13-6
反应条件:1.1 Acidified,Reflux2.1 Catalysts: Niobic Acid; 600 Psi,220 °C
标题:Variations On Prins-Like Chemistry To Produce 2,5-Dimethylhexadiene From Isobutanol
参考文献:United States

异戊醛置于c48H69N3Th体系中,用氘代苯作为反应溶剂,化学反应 3.0H,以100%的收率获得产物异丁酸异丁酯
参考文献:Mixed Imidazolin-2-Iminato-cp* Thorium(Iv) Complexes: Synthesis And Reactivity Toward Oxygen-Containing Substrates
标题:Mixed Imidazolin-2-Iminato-cp* Thorium(Iv) Complexes: Synthesis And Reactivity Toward Oxygen-Containing Substrates
摘要:The Mixed Pentamethylcyclopentadienyl Thorium(Iv) Imidazolin-2-Iminato Complexes Cp*th-2(Im(Dipp)N)(Me) (2) And Cp*th-2(Im(Mes)N)(Me) (3) Were Synthesized In Quantitative Yields Via Rapid Protonolysis Of Cp*th-2(Me)(2) (1) With The Respective Neutral Imidazolin-2-Iminato Ligand Im(R)Nh. Cp*th-2(Im(Dipp)N)(Me) (2) And Cp*th-2(Im(Mes)N)(Me) (3) Display Short Thn Bond Lengths And Large Thnc Angles. The Reactivity Of Complex 2 And 3 Toward Oxygen-Containing Substrates Was Studied,And The Catalytic Activity Of 2 Was Compared To The Dimethyl (Bispentamethylcyclopentadienyl) Thorium Complex 1. Complex 2 Was Applied In The Catalytic Tishchenko Reaction With Aromatic,Heteroaromatic,And Branched Aliphatic Aldehydes,Displaying A Higher Catalytic Activity Than Cp*th-2(Me)(2) And Cp*2Th(Im(Mes)N)(Me). Furthermore,2 Was Applied As A Catalyst In The Crossed Tishchenko Reaction And In The Oligomerization Of Bis(Aldehydes),As Well As In The Ring-Opening Polymerization Of E-Caprolactone. In All Reactions,The Activity Of Cp*th-2(Im(Dipp)N)(Me) (2) And Cp*th-2(Im(Mes)N)(Me) (3) Was Higher Than That Observed For Cp*th-2(Me)(2) (1),Which Can Be Attributed To The Increased Electron Density Introduced By The Coordination Of The Imidazolin-2-Iminato Ligand.
DOI:10.1021/acs.Organomet.5B00273

海关参考信息

2905121000-正丙醇
2909110000-乙醚
2912110000-甲醛
2912120000-乙醛
💡 提示：海关信息按照顺序优先匹配，如需确认的海关信息，请参考相关资料。
详情请参考：📖 海关编码查询和海关进出口税则

专利信息

专利号:US-2004249114-A1
优先权日:2001-02-06
标题 :Methods of synthesis of polysuccinimide or polyaspartate by end capping polymerization
发明人：SWIFT GRAHAM; REDLICH GEORGE H; WEHBY JOHN NOLAN
摘要:Disclosed are methods of synthesis of homopolymers or copolymers containing succinimide or aspartate moieties formed in the presence of an end capping initiator. Also disclosed are methods of isolating, compounding, stabilizing and processing the homopolymers and copolymers.

专利号:US-2006211843-A1
优先权日:2001-02-06
标题:Methods of synthesis of poly(succinimide-aspartate) polysuccinimide or polyaspartate by end capping polymerization
发明人：SWIFT GRAHAM; REDLICH GEORGE H
权利人:SWIFT GRAHAM; REDLICH GEORGE H
摘要:Disclosed are methods of synthesis of homopolymers or copolymers containing succinimide or aspartate moieties formed in the presence of an end capping initiator. Also disclosed are methods of isolating, compounding, stabilizing and processing the homopolymers and copolymers.

专利号:WO-2022208508-A1
优先权日:2021-03-31
标题:Scalable two step synthesis of molnupiravir
发明人：DATLA ANUPAMA; NAGRE PRASHANT; TAMORE JAGDISH; PRABHU MANOJKUMAR SADANAND; TRIVIKRAM SREENATH; KADAM SACHIN VASANT; DEGAONKAR GAJANAN SUBHASH; MURALIDHARAN KRISHNA; RUPRAJ NARAIN
权利人:FERMENTA BIOTECH LTD
摘要:The present invention provides a scalable two-step synthesis of molnupiravir. The reaction sequence involves the use of commercially easily available cytidine (1), and molnupiravir is formed through direct hydroxy amination of the cytidine followed by esterification of the primary alcohol without protecting dihydroxy groups (vicinal diols) i.e. without formation of acetonide.

专利号:US-2004249115-A1
优先权日:2001-02-06
标题 :Methods of synthesis of poly(succinimide-aspartate) copolymer by end-capping polymerization
发明人：SWIFT GRAHAM; REDLICH GEORGE H
摘要:Disclosed are methods of synthesis of copoly(succinimide-aspartate), copolymers and derivatives thereof, prepared in a thermal or supercritical fluid method in the presence of an end capping initiator. Also disclosed are methods of isolating, compounding, stabilizing and processing the copoly(succinimide-aspartate), and its derivatives.

专利号:US-8647848-B2
优先权日:2008-06-13
标题:Enzymatic synthesis of sphingolipids
发明人：HOLLMANN FRANK; THUM OLIVER; TOELLE CHRISTOPH; PROVINZANO ANGELO; KOREVAAR CORNELIS GERRIT NIJS
权利人:HOLLMANN FRANK; THUM OLIVER; TOELLE CHRISTOPH; PROVINZANO ANGELO; KOREVAAR CORNELIS GERRIT NIJS; EVONIK GOLDSCHMIDT GMBH
摘要:The invention relates to the enzymatic synthesis of sphingolipids and compositions that contain sphingolipids from lysosphingolipids and carbonic esters, and to cosmetic, dermatological or pharmaceutical formulations containing said sphingolipids or compositions.

专利号:US-3887490-A
优先权日:1970-08-27
标题 :Process for regenerating noble metal catalyst for the synthesis of hydrogen peroxide according to the anthraquinone process
发明人：SCHREYER GERD; THEISSEN FERDINAND; WEIBERG OTTO; WEIGERT WOLFGANG
权利人:DEGUSSA
摘要:In situ regeneration of noble metal catalysts for the synthesis of hydrogen peroxide by the anthraquinone process is provided by employing as the working solution coming from the extraction or desorption step and being introduced into the hydrogenation step a solution which contains at least 250 mg/liter of hydrogen peroxide, to thereby completely regenerate the noble metal catalyst by full capacity of the hydrogenation step.

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合成参考文献

摘要:Shi, Y.; Cole-Hamilton, D. J.; Kamer, P. C. J., Science of Synthesis: Catalytic Reduction in Organic Synthesis, (2017) 2, 211.
摘要:ROARD ET AL; INT FLAVOURS FOOD ADDIT 8 (1): 29 (1977)
摘要:Scheffer JJC et al; Planta Med 50: 56-60 (1984)
摘要:NIOSH; National Occupational Exposure Survey (NOES) (1983)
摘要:U.S. Department of Transportation. 2012 Emergency Response Guidebook. Washington, D.C. 2012