CAS: 94-46-2; Isoamyl Benzoate

• 英文名称Isoamyl Benzoate
• 中文名称苯甲酸异戊酯
• IUPAC名称isopentyl benzoate
• 其它别名benzoic acid, isopentyl ester; 3-methyl-1-butano benzoate; 3-methylbutyl benzoate
• CAS编号94-46-2
• MFCD编号:MFCD00026515
• EINECS号:202-334-4
• 分子式:C12H16O2
• 分子量:192.26
• 产品CID: 1995358
• 产品分类有机原料→分子砌块→芳环类化合物→苯类化合物

• 相似结构搜索
• InChIKey: MLLAPOCBLWUFAP-UHFFFAOYSA-N
• InChI=1S/C12H16O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3…
• 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

• 沸点260°C at 760 mmHg
• 闪点>230 °F
• 密度0.99 g/mL at 25 °C(文献)
• PSA:26.3
• LogP:2.8895
• 折射率n20/D 1.494(文献)
• 蒸汽压1hPa at 66°C
• 溶解性Insoluble In Water
• 敏感性1. 具有一般酯的化学性质。较稳定，在苛性碱作用下能发生水解。2. 存在于香料烟烟叶中。
• 外观形态无色透明液体
• 储存条件存储低于 +30°C.
• 产品应用苯甲酸异戊酯(94-46-2)的用途:GB 2760―1996允许使用的食用香料.
• 性质描述苯甲酸异戊酯(94-46-2)的性状:1.无色至淡黄色液体.有水果似刺激臭味.2.沸点261°C(99.46kPa).毒性:1.LD506330mg/kg(大鼠,经口).2.GRAS(FEMA).

MSDS等安全信息

• GHS象形图
• GHS符号GHS09;
  注释: Environment
• 危险类别水生慢性毒性 类别2
  水生慢性毒性 类别3
  易燃液体 类别3
• 警示词Warning
• 危险描述H411 |对水生生物有毒并具有长期持续影响.
  H412 |对水生生物有害并具有长期持续影响.
  H226 |易燃液体和蒸气.
• 防范说明P264-P280-P302+P352-P362+P364
• UN编号NONH for all modes of transport
• 安全声明S24/25
• WGK Germany2

欧盟法规

上下游产品

合成工艺路线路线简述

• 58303-59-6 = 94-46-2
  反应条件:1.1 Catalysts: 2,4,6-Trimethylpyridine,2,2-Bis(Tert-Butylperoxy)Butane,Tert-Dodecyl Mercaptan Solvents: Octane
  标题:Radical-Chain Redox Rearrangement Of Cyclic Benzylidene Acetals To Benzoate Esters In The Presence Of Thiols
  作者:Roberts,B. P.; Smits,T. M.
  参考文献:Tetrahedron Letters 日期:2001 卷标:42(1) 页码:137-140]
  
  451-40-1 = 94-46-2 + 622-31-1 + 622-32-2
  反应条件:1.1 Reagents: Potassium Bis(Trimethylsilyl)Amide Solvents: Tetrahydrofuran; 2 Min,Cooled; 15 Min,-78 °C1.2 30 Min,-78 °C; 4 H,-78 °C -> 0 °C
  标题:Enolate-Based Regioselective Anti-Beckmann C-C Bond Cleavage Of Ketones
  作者:Masek,Tomas; Jahn,Ullrich
  参考文献:Journal Of Organic Chemistry 日期:2021 卷标:86(17) 页码:11608-11632]
  
  5205-11-8 = 94-46-2
  反应条件:1.1 Reagents: Ethanol,Phenylsilane Catalysts: Thiophenol,Iron(Iii) Acetylacetonate Solvents: 1-Propanol; 46 H,23 °C
  标题:Hydrogenation Of Alkenes Via Cooperative Hydrogen Atom Transfer
  作者:Kattamuri,Padmanabha V.; West,Julian G.
  参考文献:Journal Of The American Chemical Society 日期:2020 卷标:142(45) 页码:19316-19326]
  
  65-85-0 = 94-46-2
  反应条件:1.1 Reagents: 1H-Imidazolium,3-[2-[(Chloromethylene)Methylammonio]Ethyl]-1-Methyl-,Chloride,... Solvents: Dichloromethane; 10 °C; 45 Min,10 °C1.2 Solvents: Dichloromethane; 25 °C; 15 Min,25 °C
  标题:Ionic Liquid Based Vilsmeier Reagent As An Efficient Reagent For Esterification Of Alcohols And Carboxylic Acids
  作者:Hullio,Ahmed Ali; Mastoi,G. M.; Imran,Hassan
  参考文献:International Journal Of Organic Chemistry 日期:2018 卷标:8(1) 页码:125-134]
  
  65-85-0 = 94-46-2
  反应条件:1.1 Catalysts: Pyridinium,1-(Phenylmethyl)-,Phosphate (1:1); 15 Min,80 - 110 °C
  标题:Solvent-Free Synthesis Of Benzoic Esters And Benzyl Esters In Novel Bronsted Acidic Ionic Liquids Under Microwave Irradiation
  作者:Li,Xinzhong; Eli,Wumanjiang; Li,Gang
  参考文献:Catalysis Communications 日期:2008 卷标:9(13) 页码:2264-2268]
  
  65-85-0 = 94-46-2
  反应条件:1.1 Catalysts: Titanium Sulfate (Ti(So4)2); 3 H,132 °C
  标题:New Green Technology: Synthesis Of Isoamyl Benzoate Catalyzed By Titanium Sulfate
  作者:Deng,Bin; Li,Qiangguo; Hu,Zhengshui
  参考文献:Baoji Wenli Xueyuan Xuebao 日期:2003 卷标:23(1) 页码:30-32]
  
  98-88-4 = 94-46-2
  反应条件:1.1 Catalysts: Copper(4+),[1,8,15,22-Tetramethyl-29H,31H-Tetrapyrido[2,3-B:2′,3′-G:2′′,3′′-L:2... Solvents: Acetonitrile; 23 H,Reflux
  标题:Chemoselective Protocol For O-Acylation With A New Catalyst
  作者:Akhlaghinia,Batool; Safaei,Elham; Larki,Paria
  参考文献:Trends In Organic Chemistry 日期:2010 卷标:14 页码:93-106]
  
  65-85-0 = 94-46-2
  反应条件:1.1 Catalysts: 1-Octanesulfonic Acid,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluoro-,Ytter... Solvents: Toluene,Perfluorodecalin; 5 Min,Rt; 6 H,100 °C; 100 °C -> Rt
  标题:Polymer-Supported Ytterbium Perfluorooctanesulfonate [yb(Opf)3]: A Recyclable Catalyst For Organic Reactions
  作者:Yi,Wen-Bin; Cai,Chun
  参考文献:Journal Of Fluorine Chemistry 日期:2008 卷标:129(6) 页码:524-528]
  
  58303-59-6 = 94-46-2
  反应条件:1.1 Reagents: Dimethyl Disulfide Solvents: Benzene; 24 H,Rt
  标题:Bis(Pentafluorophenyl) Disulfide As A Hydrogen Abstractor And An Electron Acceptor From The Resulting Radical Intermediate
  作者:Tada,Masaru; Katayama,Emi; Sakurai,Naoto; Murofushi,Keita
  参考文献:Tetrahedron Letters 日期:2004 卷标:45(1) 页码:17-19]
  
  65-85-0 = 94-46-2
  反应条件:1.1 Catalysts: 1-Octanesulfonic Acid,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluoro-,Scand... Solvents: Isoamyl Alcohol,Perfluorodecalin; 6 H,100 °C
  标题:Esterification Of Fluorous Biphasic System Catalyzed By Rare Earth(Iii) Perfluorooctanesulfonates
  作者:Yi,Wen-Bin; Cai,Chun
  参考文献:Youji Huaxue 日期:2005 卷标:25(11) 页码:1434-1436]
  
  65-85-0 = 94-46-2 [标题:Reaction Conditions
  标题:Improved Process For Synthesizing Isoamyl Benzoate By Direct Esterification
  作者:Li,Xiuyu; Hua,Yuanyuan; Cao,Ming
  参考文献:Guangzhou Huagong 日期:2000 卷标:28(4) 页码:4-5]
  
  65-85-0 = 94-46-2
  反应条件:1.1 Catalysts: Silica,Titanium Sulfate (Ti(So4)2); 90 Min,140 °C
  标题:Synthesis Of Isoamyl Benzoate Catalyzed By Ti(So4)2/sio2
  作者:Zhang,Fu-Juan; Zhang,Hong-Yu; Sheng,Shu-Ling; Zhang,Xiang-Yu
  参考文献:Gongye Cuihua 日期:2004 卷标:12(11) 页码:24-26]
  
  65-85-0 = 94-46-2
  反应条件:1.1 Reagents: Sulfuric Acid,Permanganic Acid (Hmno4),Potassium Salt (1:1) Catalysts: Graphite; 2 H,Reflux
  标题:A Novel Method For The Synthesis Of Carboxylic Esters Catalyzed By Expandable Graphite
  作者:Zhang,Ying Qun; Wang,Chun; Li,Gui Shen
  参考文献:Chinese Chemical Letters 日期:2003 卷标:14(1) 页码:17-19]
  
  65-85-0 = 94-46-2
  反应条件:1.1 Reagents: Water Solvents: Toluene
  标题:Synthesis Of Isoamyl Benzoate Catalyzed By Tungstosilicic Acid
  作者:Liu,Xinhe; Wang,Xueqin
  参考文献:Huagong Shikan 日期:2000 卷标:14(6) 页码:30-32]
  
  65-85-0 = 94-46-2
  反应条件:1.1 Catalysts: Ammonium Ferric Sulfate Dodecahydrate Solvents: Isoamyl Alcohol; 3 H,Reflux
  标题:Preparation Of Isoamyl Benzoate Using Ammonium Ferric Sulfate Dodecahydrate As A Catalyst
  作者:Yang,Xiaolin; Li,Yunshan
  参考文献:Huagong Shikan 日期:2006 卷标:20(4) 页码:40-41]
  
  5205-04-9 = 94-46-2
  反应条件:1.1 Reagents: Phenylsilane,Triethylsilyl Chloride,Zinc Catalysts: Cyclopentadienyltitanium Trichloride Solvents: 1,4-Dioxane; 6 H,60 °C
  标题:Ti-Catalyzed Dehydroxylation Of Tertiary Alcohols
  作者:Lin,Quan; Tong,Weiqi; Shu,Xing-Zhong; Chen,Yunrong
  参考文献:Organic Letters 日期:2022 卷标:24(46) 页码:8459-8464]
  
  98-88-4 = 94-46-2
  反应条件:1.1 Reagents: Triethylamine Catalysts: 4-(Dimethylamino)Pyridine Solvents: Dichloromethane; 0 °C; Overnight,Rt1.2 Reagents: Water
  标题:Benzoates As Photosensitization Catalysts And Auxiliaries In Efficient,Practical,Light-Powered Direct C(Sp3)-H Fluorinations
  作者:Yakubov,Shahboz; Stockerl,Willibald J.; Tian,Xianhai; Shahin,Ahmed; Mandigma,Mark John P.; Et Al
  参考文献:Chemical Science 日期:2022 卷标:13(47) 页码:14041-14051]
  
  532-32-1 = 94-46-2
  反应条件:1.1 Reagents: 1H-Imidazolium,3-[2-[(Chloromethylene)Methylammonio]Ethyl]-1-Methyl-,Chloride,... Solvents: Dichloromethane; 25 °C1.2 1.2 H,25 °C
  标题:Ionic Liquid Based Vilsmeier Reagent As A Substitute For Mitsunobu Reagent: Direct Conversion Of Alcohols Into Different Compounds Under Ionic Liquid Conditions
  作者:Hullio,Ahmed Ali; Mastoi,G. M.
  参考文献:International Journal Of Chemistry (Toronto 日期:2013 卷标:5(3) 页码:57-69]
  
  = 94-46-2
  反应条件:1.1 Reagents: Diphenylsilane,Magnesium Chloride Catalysts: 2-(2′-Pyridyl)Benzimidazole,Zinc,Nickel Dichloride Solvents: Dimethylacetamide; 8 H,60 °C
  标题:Hydrogenation Reduction Method Of Tertiary Alkyl Alcohol In Presence Of Zinc Powder/magnesium Chloride
  参考文献:China]
  
  64548-92-1 = 94-46-2
  反应条件:1.1 Solvents: Water; 15 - 30 Min,Rt
  标题:N-Benzoyl-4-Dimethylaminopyridinium Chloride: A Lewis Base Adduct For Efficient Poly And Monobenzoylation
  作者:Shekunti,Ravi Kumar; Tangalipalli,Swathi; Dhonthulachitty,Chiranjeevi; Kothakapu,Sridhar Reddy; Annapurna,Padmavathi Devarakonda; Et Al
  参考文献:Chemistryselect 日期:2022 卷标:7(41)

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