CAS: 815-17-8; 3,3-Dimethyl-2-Oxobutanoic Acid

• 英文名称3,3-Dimethyl-2-Oxobutanoic Acid
• 中文名称3,3-二甲基-2-氧代丁酸
• IUPAC名称3,3-dimethyl-2-oxobutanoic acid
• 其它别名三甲基丙酮酸; Trimethylpyruvic Acid
• CAS编号815-17-8
• MFCD编号:MFCD00154352
• EINECS号:212-418-2
• FDA UNII编号:29CL615CLH
• 分子式:C6H10O3
• 分子量:130.14
• 产品CID: 1808332
• 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: IAWVHZJZHDSEOC-UHFFFAOYSA-N
• InChI=1S/C6H10O3/c1-6(2,3)4(7)5(8)9/h1-3H3,(H,8,9)…
• 计算化学: 氢键受体数2.0氢键供体数1.0可旋转键数1.0

相似化合物

物理性质

• 熔点90.5°C
• 沸点182.4°C at 760 mmHg
• 闪点13 °C
• 密度1.06
• pKa:2.65±0.54(预测)
• PSA:54.37
• LogP:0.6862
• 折射率1.4270-1.4320
• 蒸汽压0.374 mmHg at 25 °C
• 溶解性Soluble In Water
• 外观形态白色或无色至几乎白色或几乎无色粉末至块状物至透明液体
• 储存条件惰性气氛,室温
• 产品应用该化合物用作实验室研发合成过程以及化学和生物研发过程;它也是除草剂甲基二丁酸合成的中间体.

MSDS等安全信息

• GHS象形图
• GHS符号GHS05;
  注释: Corrosion
• 危险类别皮肤腐蚀 类别1B
  严重眼损伤 类别1
  金属腐蚀物 类别1
  皮肤腐蚀 类别1C
• 警示词Danger(危险)
• 危险描述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.
• 防范说明P260-P264-P280-P301+P330+P331-P304+P340-P363-P405-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26-37/39-45-36/37/39
• 危险类别码36/37/38-34
• WGK Germany3

欧盟法规

上下游产品

合成工艺路线路线简述

• 合成目标产物 3,3-Dimethyl-2-Oxobutyric Acid 主要起始原料 1,1-Dichloropinacolin
• 5333-74-4 = 815-17-8
  反应条件:1.1 Reagents: Sodium Hydroxide Solvents: Water
  标题:Enantio- And Chemoselective Bronsted-Acid/mg(Nbu)2 Catalysed Reduction Of α-Keto Esters With Catecholborane
  作者:Enders,Dieter; Et Al
  参考文献:Chemical Communications (Cambridge 日期:2014 卷标:50(34) 页码:4489-4491]
  
  1352131-48-6 = 815-17-8
  反应条件:1.1 Reagents: Sodium Hydroxide Solvents: Methanol,Water; Rt; 1 H,50 °C
  标题:Diphenylparabanic Acid As A Synthon For The Synthesis Of α-Diketones And α-Ketocarboxylic Acids
  作者:Watanabe,Nobuko; Et Al
  参考文献:Journal Of Organic Chemistry 日期:2012 卷标:77(1) 页码:632-639]
  
  = 815-17-8
  反应条件:1.1 Reagents: Selenium Dioxide Solvents: Pyridine; 1 H,110 °C; 4 H,110 °C -> 90 °C
  标题:Facile Synthesis Of γ-Butenolides And Maleic Anhydrides Via Annulation Of α-Keto Acids And Triazenyl Alkynes
  作者:Bao,Xiaodong; Et Al
  参考文献:Journal Of Organic Chemistry 日期:2022 卷标:87(5) 页码:2821-2830]
  
  = 815-17-8
  反应条件:1.1 Reagents: Sodium Hydroxide,Permanganic Acid (Hmno4),Potassium Salt (1:1) Solvents: Water; 5 H,0 °C; 12 H,Rt
  标题:Asymmetric Synthesis With 6-Tert-Butyl-5-Methoxy-6-Methyl-3,6-Dihydro-2H-1,4-Oxazin-2-One As A New Chiral Glycine Equivalent: Preparation Of Enantiomerically Pure α-Tertiary And α-Quaternary α-Amino Acids
  作者:Koch,Claus-Jurgen; Et Al
  参考文献:European Journal Of Organic Chemistry 日期:2003 卷标:(7) 页码:1244-1263]
  
  88919-76-0 = 815-17-8
  反应条件:1.1 Reagents: Triethylamine Solvents: Dichloromethane
  标题:Eliminative Ring Fission Of 1,2,4-Trioxan-5-Ones. A New Approach To α-Keto Acids
  作者:Jefford,Charles W.; Et Al
  参考文献:Journal Of The Chemical Society 日期:1986 卷标:(23) 页码:1701-2]
  
  71479-08-8 = 815-17-8
  反应条件:1.1 Reagents: Chromium Trioxide Catalysts: Acetic Acid
  标题:Structure Of β-Ketols Prepared By The Grignard-Colonge Method
  作者:Esafov,V. I.; Et Al
  参考文献:Zhurnal Organicheskoi Khimii 日期:1979 卷标:15(6) 页码:1320-1]
  
  4026-20-4 = 815-17-8
  反应条件:1.1 Reagents: Sulfuric Acid,Permanganic Acid (Hmno4),Potassium Salt (1:1) Solvents: Water
  标题:Technologic Research For Synthesis Of 3,3-Dimethyl 2-Oxobutyric Acid
  作者:Sun,Xiaohong; Et Al
  参考文献:Huaxue Gongcheng (Xi'An 日期:2000 卷标:28(4) 页码:44-45]
  
  = 815-17-8
  反应条件:1.1 Reagents: Sodium Hydroxide,Permanganic Acid (Hmno4),Potassium Salt (1:1) Solvents: Water; Rt -> 0 °C1.2 Solvents: Water; 1 H,0 °C; 2 H,22 °C1.3 Reagents: Hydrogen Ion Solvents: Water; Ph 2,Rt
  标题:The Design And Synthesis Of Inhibitors Of Pantothenate Synthetase
  作者:Tuck,Kellie L.; Et Al
  参考文献:Organic & Biomolecular Chemistry 日期:2006 卷标:4(19) 页码:3598-3610]
  
  88919-73-7 = 815-17-8
  反应条件:1.1 Reagents: Triethylamine Solvents: Dichloromethane
  标题:Eliminative Ring Fission Of 1,2,4-Trioxan-5-Ones. A New Approach To α-Keto Acids
  作者:Jefford,Charles W.; Et Al
  参考文献:Journal Of The Chemical Society 日期:1986 卷标:(23) 页码:1701-2]
  
  = 815-17-8
  反应条件:1.1 Reagents: Triethylamine Solvents: Dichloromethane
  标题:Eliminative Ring Fission Of 1,2,4-Trioxan-5-Ones. A New Approach To α-Keto Acids
  作者:Jefford,Charles W.; Et Al
  参考文献:Journal Of The Chemical Society 日期:1986 卷标:(23) 页码:1701-2]
  
  109296-71-1 = 815-17-8
  反应条件:1.1 Reagents: Triethylamine Solvents: Dichloromethane
  标题:Eliminative Ring Fission Of 1,2,4-Trioxan-5-Ones. A New Approach To α-Keto Acids
  作者:Jefford,Charles W.; Et Al
  参考文献:Journal Of The Chemical Society 日期:1986 卷标:(23) 页码:1701-2]
  
  20859-02-3 = 815-17-8
  反应条件:1.1 Catalysts: Valine Dehydrogenase (Nadp)
  标题:Synthesis Of L-Alanine And L-Valine By Enzyme Systems From Bacillus Megaterium
  作者:Honorat,A.; Et Al
  参考文献:Enzyme And Microbial Technology 日期:1990 卷标:12(7) 页码:515-20]
  
  75716-88-0 = 815-17-8
  反应条件:1.1 Catalysts: Trifluoroacetic Acid
  标题:A New Synthesis Of α-Keto Esters And Acids
  作者:Nimitz,Jonathan S.; Et Al
  参考文献:Journal Of Organic Chemistry 日期:1981 卷标:46(1) 页码:211-13]
  
  79213-49-3 = 815-17-8
  反应条件:1.1 Reagents: Water Solvents: Water
  标题:4-Amino-6-Tert-Butyl-3-Methylthio-1,2,4-Triazin-5(4H)-One
  参考文献:Federal Republic Of Germany

海关参考信息

• 2905121000-正丙醇
  2905130000-正丁醇
  2912110000-甲醛
  2912120000-乙醛
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