CAS: 815-57-6; 3-Methyl-2,4-Pentanedione

• 英文名称3-Methyl-2,4-Pentanedione
• 中文名称3-甲基-2,4-戊烷二酮
• IUPAC名称3-methylpentane-2,4-dione
• 其它别名3-Methyl-2,4-pentanedione; 3-Methylacetoacetone; 3-Methylacetylacetone
• CAS编号815-57-6
• MFCD编号:MFCD00008762
• EINECS号:212-420-3
• FDA UNII编号:NF8ZG9V2JE
• 分子式:C6H10O2
• 分子量:114.14
• 产品CID: 1808600
• 产品分类化学试剂 → 有机试剂 → 脂肪酮(含烯醇)

• 相似结构搜索
• 产品信息参考;
• InChIKey: GSOHKPVFCOWKPU-UHFFFAOYSA-N
• InChI=1S/C6H10O2/c1-4(5(2)7)6(3)8/h4H,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2.0

物理性质

• 熔点190 - 191 °C
• 沸点172-174  °C(文献)
• 闪点134 °F
• 密度0.981 g/mL at 25 °C(文献)
• pKa:pK1:10.87 (25°C)
• PSA:34.14
• LogP:0.8005
• 折射率n20/D 1.442(文献)
• 蒸汽压0.0638 mmHg at 25 °C
• 溶解性Soluble In Water.
• 敏感性常温常压下稳定，避免氧化物 碱接触
• 外观形态淡黄色至黄色至绿色透明液体
• 储存条件惰性气氛,2-8°C

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
  皮肤腐蚀/刺激 类别2
  严重眼刺激 类别2
  严重眼刺激 类别2A
• 警示词Warning(警告)
• 危险描述H226 |易燃液体和蒸气.
  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.
• 防范说明P210-P233-P240-P241-P303+P361+P353-P305+P351+P338
• 危险等级3
• UN编号UN 1224 3/PG 3
• 危险品标志Xi
• 包装等级III
• 安全声明26-36/37/39
• 危险类别码36/37/38
• WGK Germany3

欧盟法规

上下游产品

合成工艺路线路线简述

• 15984-03-9 = 815-57-6 + 3002-24-2
  反应条件:1.1 Reagents: Alumina; 500 °C
  标题:Conversion Of Ketone Enol Esters To β-Diketones By Intramolecular Thermal Rearrangement And By Intermolecular Acylations Using Boron Fluoride
  作者:Young,Frank G.; Et Al
  参考文献:Journal Of The American Chemical Society 日期:1950 卷标:72 页码:3635-42]
  
  = 815-57-6
  反应条件:1.1 Catalysts: Potassium Fluoride Solvents: Acetonitrile; 20 H,Rt
  标题:Potassium Fluoride On Celite
  作者:Pace,Vittorio; Et Al
  参考文献:E-Eros Encyclopedia Of Reagents For Organic Synthesis 日期:2008 卷标:1 页码:1-7]
  
  = 815-57-6
  反应条件:1.1 Reagents: 2,8,9-Trimethyl-2,5,8,9-Tetraaza-1-Phosphabicyclo[3.3.3]Undecane Solvents: Acetonitrile1.2 -
  标题:Use Of The Nonionic Superbase P(Mench2Ch2)3N In The Selective Monoalkylation Of Active-Methylene Compounds
  作者:Arumugam,Subramaniam; Et Al
  参考文献:Journal Of Organic Chemistry 日期:1998 卷标:63(11) 页码:3677-3679]
  
  = 815-57-6
  反应条件:1.1 Reagents: Sodium Carbonate Solvents: Acetone; 0 °C; 15 Min,0 °C1.2 Solvents: Acetone; 15 Min,0 °C; 24 H,Reflux
  标题:Ag-Catalyzed Insertion Of Alkynyl Carbenes Into C-C Bonds Of β-Ketocarbonyls: A Formal C(Sp2) Insertion
  作者:Ning,Yongquan; Et Al
  参考文献:Organic Letters 日期:2022 卷标:24(2) 页码:631-636]
  
  565-79-7 = 815-57-6
  反应条件:1.1 Reagents: Sodium Hypochlorite Catalysts: Sodium Bicarbonate,4-(Benzoyloxy)-2,2,6,6-Tetramethylpiperidine-1-Oxyl,Potassium Bromide Solvents: Dichloromethane,Water1.2 Catalysts: Cupric Acetate Solvents: Water1.3 Reagents: Sulfuric Acid Solvents: Toluene,Water
  标题:New Oxidation Of β-Hydroxy α-Methyl Ketones: A Convenient Synthesis Of 3-Methylalkane-2,4-Diones
  作者:Yuasa,Yoshifumi; Et Al
  参考文献:Organic Process Research & Development 日期:2002 卷标:6(5) 页码:628-631]
  
  67-68-5 = 815-57-6
  反应条件:1.1 Catalysts: Methyl Iodide
  标题:Reactions Of Mercury(Ii) Acetate With Nitrogen Compounds. Part 9. Oxidations Of The Bis(4-Nitrophenylhydrazones) Of Some 1,3-Diketones With Mercury(Ii) Acetate And Lead(Iv) Acetate
  作者:Butler,Richard N.; Et Al
  参考文献:Journal Of The Chemical Society 日期:1982 卷标:(2) 页码:553-5]
  
  = 815-57-6 [标题:Reaction Conditions
  标题:Fragmentation Of δ-Diketones Under Electron Impact. Elimination Of An Olefin And Formation Of An Enol Acetate Ion
  作者:Morizur,Jean Pierre; Et Al
  参考文献:Nouveau Journal De Chimie 日期:1985 卷标:9(2) 页码:91-4]
  
  = 815-57-6 [标题:Reaction Conditions
  标题:Product Class 4: Thallium Compounds
  作者:Marko,I. E.
  参考文献:Science Of Synthesis 日期:2004 卷标:7 页码:453-485]
  
  = 815-57-6
  反应条件:1.1 Reagents: Iodine,Phosphorus2.1 Reagents: Potassium Carbonate Solvents: Acetone
  标题:Iodomethane
  作者:Sulikowski,Gary A.; Et Al
  参考文献:E-Eros Encyclopedia Of Reagents For Organic Synthesis 日期:2001]
  
  = 815-57-6
  反应条件:1.1 Reagents: Sodium Hydroxide Solvents: Water2.1 Reagents: Sodium Hypochlorite Catalysts: Sodium Bicarbonate,4-(Benzoyloxy)-2,2,6,6-Tetramethylpiperidine-1-Oxyl,Potassium Bromide Solvents: Dichloromethane,Water2.2 Catalysts: Cupric Acetate Solvents: Water2.3 Reagents: Sulfuric Acid Solvents: Toluene,Water
  标题:New Oxidation Of β-Hydroxy α-Methyl Ketones: A Convenient Synthesis Of 3-Methylalkane-2,4-Diones
  作者:Yuasa,Yoshifumi; Et Al
  参考文献:Organic Process Research & Development 日期:2002 卷标:6(5) 页码:628-631]
  
  = 815-57-6
  反应条件:1.1 Reagents: Potassium Iodide,Calcium,Compd. With Cobalt (3:1) Solvents: Water; Heated2.1 Reagents: Ethanaminium,N,N,N-Triethyl-,Salt With 2-Pyrrolidinone (1:1) Solvents: Dimethylformamide
  标题:Iodomethane
  作者:Sulikowski,Gary A.; Et Al
  参考文献:E-Eros Encyclopedia Of Reagents For Organic Synthesis 日期:2001]
  
  = 815-57-6
  反应条件:1.1 Catalysts: Potassium Fluoride Solvents: Acetonitrile; 20 H,Rt
  标题:Potassium Fluoride On Celite
  作者:Han,Qi; Et Al
  参考文献:E-Eros Encyclopedia Of Reagents For Organic Synthesis 日期:2009 卷标:1 页码:1-41]
  
  15435-71-9 = 815-57-6
  反应条件:1.1 Reagents: Potassium Carbonate,Potassium Iodide Solvents: Acetone1.2 -
  标题:Synthesis Of 5,15-Diphenyl-2,3,7,8,12,13,17,18-Octamethylporphine And Its Derivatives
  作者:Semeikin,A. S.; Et Al
  参考文献:Izvestiya Vysshikh Uchebnykh Zavedenii 日期:1988 卷标:31(6) 页码:39-44]
  
  = 815-57-6
  反应条件:1.1 Solvents: Benzene-D6
  标题:Michael Reactions Promoted By η1-O-Enolatoruthenium(Ii) Complexes Derived From Ru(Cod)(Cot),Diphosphine,And Dimethyl Malonate
  作者:Alvarez,Salvador G.; Et Al
  参考文献:Tetrahedron Letters 日期:1998 卷标:39(29) 页码:5209-5212]
  
  = 815-57-6
  反应条件:1.1 Reagents: Sodium Hydroxide Solvents: Methanol; 30 Min,0 - 5 °C; 5 °C -> Rt1.2 30 Min,Rt; 1 - 3 H,Reflux; Overnight,Rt
  标题:Synthesis Of Some 7,9-Dimethyl-8-Substituted Pyrido[3',2':4,5]Thieno[3,2-D]Pyrimidines And Their Antitubercular Activity
  作者:Godhani,D. R.; Et Al
  参考文献:Journal Of The Indian Chemical Society 日期:2013 卷标:90(12) 页码:2257-2262]
  
  14219-90-0 = 815-57-6 [标题:Reaction Conditions
  标题:Product Class 4: Thallium Compounds
  作者:Marko,I. E.
  参考文献:Science Of Synthesis 日期:2004 卷标:7 页码:453-485]
  
  14947-58-1 = 815-57-6
  反应条件:1.1 Reagents: Propionic Acid Solvents: Ethanol,Acetone1.2 Reagents: Potassium Hydroxide Solvents: Water
  标题:Pyrrole Chemistry. An Improved Synthesis Of Ethyl Pyrrole-2-Carboxylate Esters From Diethyl Aminomalonate
  作者:Paine,John B. Iii; Et Al
  参考文献:Journal Of Organic Chemistry 日期:1985 卷标:50(26) 页码:5598-604]
  
  4510-37-6 = 815-57-6 [标题:Reaction Conditions
  标题:Synthesis By Fragmentation And Rearrangement
  作者:Constantieux,T.; Et Al
  参考文献:Science Of Synthesis 日期:2005 卷标:26 页码:413-462]
  
  = 815-57-6
  反应条件:1.1 Reagents: Boron Trifluoride Solvents: Nitrogen2.1 Reagents: Propionic Acid Solvents: Ethanol,Acetone2.2 Reagents: Potassium Hydroxide Solvents: Water
  标题:Pyrrole Chemistry. An Improved Synthesis Of Ethyl Pyrrole-2-Carboxylate Esters From Diethyl Aminomalonate
  作者:Paine,John B. Iii; Et Al
  参考文献:Journal Of Organic Chemistry 日期:1985 卷标:50(26) 页码:5598-604]
  
  = 815-57-6
  反应条件:1.1 Reagents: Iodine,Phosphorus2.1 Reagents: Ethanaminium,N,N,N-Triethyl-,Salt With 2-Pyrrolidinone (1:1) Solvents: Dimethylformamide
  标题:Iodomethane
  作者:Sulikowski,Gary A.; Et Al
  参考文献:E-Eros Encyclopedia Of Reagents For Organic Synthesis 日期:2005 卷标:1 页码:1-10]
  
  = 815-57-6
  反应条件:1.1 Reagents: Calcium Carbonate,Potassium Iodide Solvents: Water; Heated2.1 Reagents: Ethanaminium,N,N,N-Triethyl-,Salt With 2-Pyrrolidinone (1:1) Solvents: Dimethylformamide
  标题:Iodomethane
  作者:Sulikowski,Gary A.; Et Al
  参考文献:E-Eros Encyclopedia Of Reagents For Organic Synthesis 日期:2005 卷标:1 页码:1-10]
  
  = 815-57-6 + 3142-58-3
  反应条件:1.1 Reagents: Potassium Carbonate Solvents: Acetone; 5 H,Reflux
  标题:Approaches To The Synthesis Of Trichothecane Sesquiterpenes
  作者:Bacon,Edward Richard
  参考文献:1980]
  
  = 815-57-6 + 3142-58-3
  反应条件:1.1 Catalysts: Hydrotalcite (Mg6(Co3)[al(Oh)6]2(Oh)4.4H2O)
  标题:Hydrotalcite-Catalyzed Alkylation Of 2,4-Pentanedione
  作者:Cativiela,C.; Et Al
  参考文献:Synthetic Communications 日期:1995 卷标:25(11) 页码:1745-50]
  
  = 815-57-6 + 3142-58-3
  反应条件:1.1 Reagents: Potassium Carbonate
  标题:Alkylation In Solid-Liquid Two-Phase Systems. Ii. Alkylation Of Acetylacetone Using Powdered Alkali Metal Carbonate As A Base
  作者:Xu,Chenzhi; Et Al
  参考文献:Huaxue Xuebao 日期:1986 卷标:44(5) 页码:466-71]
  
  463-51-4 = 815-57-6 + 3002-24-2
  反应条件:1.1 Reagents: Sulfoacetic Acid; 60 - 80 °C2.1 Reagents: Alumina; 500 °C
  标题:Conversion Of Ketone Enol Esters To β-Diketones By Intramolecular Thermal Rearrangement And By Intermolecular Acylations Using Boron Fluoride
  作者:Young,Frank G.; Et Al
  参考文献:Journal Of The American Chemical Society 日期:1950 卷标:72 页码:3635-42

海关参考信息

• 2912110000-甲醛
  2912120000-乙醛
  2914110000-丙酮
  2914120000-丁酮
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