CAS: 116-53-0; 2-Methylbutanoic Acid

• 英文名称2-Methylbutanoic Acid
• 中文名称2-甲基丁酸
• IUPAC名称2-methylbutanoic acid
• 其它别名(S)-(+)-2-Methylbutyricacid-D3; 2-Methylbutanoic Acid; 2-Methyl-Butanoic Acid; Ethylmethylacetic Acid; (+/-)-2-Methylbutyric Acid, Natural, >=, Fg; D-2-Methylbutyricacid; 2-Methylbutyric Acid [fcc]; Butanoic Acid, Methyl
• CAS编号116-53-0
• MFCD编号:MFCD00002669
• EINECS号:204-145-2
• FDA UNII编号:PX7ZNN5GXK
• 分子式:C5H10O2
• 分子量:102.13
• 产品CID: 210880
• 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
• 产品信息参考
• InChIKey: WLAMNBDJUVNPJU-UHFFFAOYNA-N
• InChI=1/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)…
• 计算化学: 氢键受体数1.0氢键供体数1.0可旋转键数2.0

相似化合物

物理性质

• 熔点-70 °C
• 沸点176-177°C at 760 mmHg
• 闪点74°C
• 密度1.0±0.1 g/cm3
• pKa:4.8(at 25°C)
• PSA:37.3
• LogP:1.1171
• 折射率1.418
• 蒸汽压0.6±0.7 mmHg at 25°C
• 溶解性20G/l
• 敏感性1. 常温常压稳定，避免与强氧化剂、碱、还原剂接触。2. 存在于烤烟烟叶、白肋烟烟叶、香料烟烟叶、烟气中。3. 天然存在于杏、啤酒、梨白兰地酒和葡萄酒。
• 外观形态透明无色至淡黄色液体
• 储存条件密封, 常温干燥保存
• 产品应用该化合物用于合成二甲基丁丁胺酐,一种乙基乙基丁酸.
• 性质描述无色半透明液体,具有干酪和果香味,密度0.936,熔点-70°C,沸点176-177°C,折射率1.4045-1.4065,闪点77°C,水溶性45g/L(20°C)

MSDS等安全信息

• GHS象形图
• GHS符号GHS07 & GHS05;
  注释: Exclamation mark & Corrosion
• 危险类别急性毒性 类别4(经皮)
  急性毒性 类别4(经口)
  皮肤腐蚀 类别1B
  严重眼损伤 类别1
  皮肤腐蚀 类别1C
  金属腐蚀物 类别1
  易燃液体 类别3
  吸入危害 类别1
  皮肤致敏 类别1
  水生慢性毒性 类别2
  急性毒性 类别3(经皮)
  急性毒性 类别3(经口)
  易燃液体 类别4
• 警示词Danger(危险)
• 危险描述H312 |皮肤接触有害.
  H302 |吞咽有害.
  H314 |造成严重皮肤灼伤和眼损伤.
  H318 |造成严重眼损伤.
  H290 |可能对金属造成腐蚀.
  H226 |易燃液体和蒸气.
  H304 |吞咽并进入呼吸道可能致命.
  H317 |可能引起皮肤过敏反应.
  H411 |对水生生物有毒并具有长期持续影响.
  H311 |皮肤接触会中毒.
  H301 |吞咽会中毒.
  H227 |可燃液体
• 防范说明P210-P234-P260-P264-P270-P280-P301+P330+P331-P302+P352-P304+P340-P330-P362+P364-P363-P370+P378-P390-P403-P405-P406-P501
• 危险等级8
• UN编号3265.0
• 危险品标志C
• 包装等级Ⅱ
• 安全声明26-36/37/39-45
• 危险类别码21/22-34
• WGK Germany1

欧盟法规

上下游产品

合成工艺路线路线简述

• 116-53-0 = 116-53-0 + 4518-10-9 + 51-67-2 + 868-57-5 + 934-60-1 + 23950-04-1 + 13231-81-7 + 79491-14-8 + 83647-42-1 + 20282-39-7 + 18358-63-9 + 81863-45-8
  反应条件:1.1 Reagents: 1-Ethyl-3-(3′-Dimethylaminopropyl)Carbodiimide Solvents: Dichloromethane; 1 H,Rt1.2 Catalysts: 4-(Dimethylamino)Pyridine; 24 H,Rt2.1 300 - 900 °C3.1 Reagents: 1-Ethyl-3-(3′-Dimethylaminopropyl)Carbodiimide Solvents: Dichloromethane; 1 H,Rt3.2 Catalysts: 4-(Dimethylamino)Pyridine; 24 H,Rt4.1 300 - 900 °C
  标题:Synthesis And Pyrolysis Of Two Novel Pyrrole Ester Flavor Precursors
  作者:Fan,Wenpeng; Et Al
  参考文献:Journal Of Heterocyclic Chemistry 日期:2022 卷标:59(8) 页码:1397-1406]
  
  = 116-53-0 + 4518-10-9 + 51-67-2 + 868-57-5 + 934-60-1 + 23950-04-1 + 13231-81-7 + 79491-14-8 + 83647-42-1 + 20282-39-7 + 18358-63-9 + 81863-45-8
  反应条件:1.1 300 - 900 °C
  标题:Synthesis And Pyrolysis Of Two Novel Pyrrole Ester Flavor Precursors
  作者:Fan,Wenpeng; Et Al
  参考文献:Journal Of Heterocyclic Chemistry 日期:2022 卷标:59(8) 页码:1397-1406]
  
  65-85-0 = 116-53-0 + 4518-10-9 + 51-67-2 + 868-57-5 + 934-60-1 + 23950-04-1 + 13231-81-7 + 79491-14-8 + 83647-42-1 + 20282-39-7 + 18358-63-9 + 81863-45-8
  反应条件:1.1 Reagents: 1-Ethyl-3-(3′-Dimethylaminopropyl)Carbodiimide Solvents: Dichloromethane; 1 H,Rt1.2 Catalysts: 4-(Dimethylamino)Pyridine; 24 H,Rt2.1 300 - 900 °C
  标题:Synthesis And Pyrolysis Of Two Novel Pyrrole Ester Flavor Precursors
  作者:Fan,Wenpeng; Et Al
  参考文献:Journal Of Heterocyclic Chemistry 日期:2022 卷标:59(8) 页码:1397-1406]
  
  = 116-53-0 + 4518-10-9 + 51-67-2 + 868-57-5 + 934-60-1 + 23950-04-1 + 13231-81-7 + 79491-14-8 + 83647-42-1 + 20282-39-7 + 18358-63-9 + 81863-45-8
  反应条件:1.1 Reagents: Sodium Borohydride Solvents: Methanol; 20 Min,0 °C1.2 Reagents: Sodium Chloride Solvents: Water; 2 Min2.1 Reagents: 1-Ethyl-3-(3′-Dimethylaminopropyl)Carbodiimide Solvents: Dichloromethane; 1 H,Rt2.2 Catalysts: 4-(Dimethylamino)Pyridine; 24 H,Rt3.1 300 - 900 °C
  标题:Synthesis And Pyrolysis Of Two Novel Pyrrole Ester Flavor Precursors
  作者:Fan,Wenpeng; Et Al
  参考文献:Journal Of Heterocyclic Chemistry 日期:2022 卷标:59(8) 页码:1397-1406]
  
  = 116-53-0 + 4518-10-9 + 51-67-2 + 868-57-5 + 934-60-1 + 23950-04-1 + 13231-81-7 + 79491-14-8 + 83647-42-1 + 20282-39-7 + 18358-63-9 + 81863-45-8
  反应条件:1.1 300 - 900 °C2.1 Reagents: 1-Ethyl-3-(3′-Dimethylaminopropyl)Carbodiimide Solvents: Dichloromethane; 1 H,Rt2.2 Catalysts: 4-(Dimethylamino)Pyridine; 24 H,Rt3.1 300 - 900 °C
  标题:Synthesis And Pyrolysis Of Two Novel Pyrrole Ester Flavor Precursors
  作者:Fan,Wenpeng; Et Al
  参考文献:Journal Of Heterocyclic Chemistry 日期:2022 卷标:59(8) 页码:1397-1406]
  
  34034-36-1 = 116-53-0 + 4518-10-9 + 51-67-2 + 868-57-5 + 934-60-1 + 23950-04-1 + 13231-81-7 + 79491-14-8 + 83647-42-1 + 20282-39-7 + 18358-63-9 + 81863-45-8
  反应条件:1.1 Reagents: Potassium Carbonate Catalysts: Tetrabutylammonium Bromide Solvents: Acetonitrile; 17 H,65 °C2.1 Reagents: Sodium Borohydride Solvents: Methanol; 20 Min,0 °C2.2 Reagents: Sodium Chloride Solvents: Water; 2 Min3.1 Reagents: 1-Ethyl-3-(3′-Dimethylaminopropyl)Carbodiimide Solvents: Dichloromethane; 1 H,Rt3.2 Catalysts: 4-(Dimethylamino)Pyridine; 24 H,Rt4.1 300 - 900 °C
  标题:Synthesis And Pyrolysis Of Two Novel Pyrrole Ester Flavor Precursors
  作者:Fan,Wenpeng; Et Al
  参考文献:Journal Of Heterocyclic Chemistry 日期:2022 卷标:59(8) 页码:1397-1406]
  
  33302-94-2 = 116-53-0 + 4518-10-9 + 51-67-2 + 868-57-5 + 934-60-1 + 23950-04-1 + 13231-81-7 + 79491-14-8 + 83647-42-1 + 20282-39-7 + 18358-63-9 + 81863-45-8
  反应条件:1.1 Reagents: Sodium Periodate Solvents: Water; 10 Min,Rt2.1 Reagents: Potassium Carbonate Catalysts: Tetrabutylammonium Bromide Solvents: Acetonitrile; 17 H,65 °C3.1 Reagents: Sodium Borohydride Solvents: Methanol; 20 Min,0 °C3.2 Reagents: Sodium Chloride Solvents: Water; 2 Min4.1 Reagents: 1-Ethyl-3-(3′-Dimethylaminopropyl)Carbodiimide Solvents: Dichloromethane; 1 H,Rt4.2 Catalysts: 4-(Dimethylamino)Pyridine; 24 H,Rt5.1 300 - 900 °C
  标题:Synthesis And Pyrolysis Of Two Novel Pyrrole Ester Flavor Precursors
  作者:Fan,Wenpeng; Et Al
  参考文献:Journal Of Heterocyclic Chemistry 日期:2022 卷标:59(8) 页码:1397-1406]
  
  66-84-2 + 105-45-3 = 116-53-0 + 4518-10-9 + 51-67-2 + 868-57-5 + 934-60-1 + 23950-04-1 + 13231-81-7 + 79491-14-8 + 83647-42-1 + 20282-39-7 + 18358-63-9 + 81863-45-8
  反应条件:1.1 Reagents: Sodium Bicarbonate Solvents: Water; 24 H,Rt2.1 Reagents: Sodium Periodate Solvents: Water; 10 Min,Rt3.1 Reagents: Potassium Carbonate Catalysts: Tetrabutylammonium Bromide Solvents: Acetonitrile; 17 H,65 °C4.1 Reagents: Sodium Borohydride Solvents: Methanol; 20 Min,0 °C4.2 Reagents: Sodium Chloride Solvents: Water; 2 Min5.1 Reagents: 1-Ethyl-3-(3′-Dimethylaminopropyl)Carbodiimide Solvents: Dichloromethane; 1 H,Rt5.2 Catalysts: 4-(Dimethylamino)Pyridine; 24 H,Rt6.1 300 - 900 °C
  标题:Synthesis And Pyrolysis Of Two Novel Pyrrole Ester Flavor Precursors
  作者:Fan,Wenpeng; Et Al
  参考文献:Journal Of Heterocyclic Chemistry 日期:2022 卷标:59(8) 页码:1397-1406

海关参考信息

• 2905121000-正丙醇
  2912110000-甲醛
  2912120000-乙醛
  2915110000-甲酸
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• 详情请参考：📖 海关编码查询和海关进出口税则

专利信息

其他信息查阅

• ➥ 象形图和危险代码
• ➥ 防范代码详解
• ➥ 危险代码说明
• ➥ Globally Harmonized System
• ➥ REACH监管