CAS: 873-94-9; 3,3,5-Trimethylcyclohexanone

• 英文名称3,3,5-Trimethylcyclohexanone
• 中文名称3,3,5-三甲基环己酮
• IUPAC名称3,3,5-trimethylcyclohexan-1-one
• 其它别名3,3,5-三甲环已酮; Dihydro-Isophorone
• CAS编号873-94-9
• MFCD编号:MFCD00019466
• EINECS号:212-855-9
• FDA UNII编号:QXG9U7N202
• 分子式:C9H16O
• 分子量:140.22
• 产品CID: 1880510
• 产品分类有机原料→分子砌块→脂肪环类化合物→环己烷类化合物

• 相似结构搜索
• InChIKey: POSWICCRDBKBMH-UHFFFAOYNA-N
• InChI=1/C9H16O/c1-7-4-8(10)6-9(2,3)5-7/h7H,4-6H2,1-3H3…
• 计算化学: 氢键受体数1.0氢键供体数0可旋转键数0

相似化合物

物理性质

• 熔点-10 °C
• 沸点188-192 °C at 760 mmHg
• 闪点65°C
• 密度0.887 g/mL at 25 °C(文献)
• PSA:17.07
• LogP:2.4017
• 折射率n20/D 1.445(文献)
• 蒸汽压60-133.36Pa at 20-30.99°C
• 溶解性30G/l
• 敏感性常温常压下稳定，遇明火、高温、强氧化剂有燃烧危险。
• 外观形态无色至几乎无色透明液体
• 储存条件密封, 常温干燥保存
• 产品应用该化合物用于对超临界液体中的有机化合物进行选择性催化氢化.
• 性质描述密度0.888,熔点-10°C,沸点188.8°C,折射率1.445-1.44,闪点64°C,水溶性13g/L(20°C)

MSDS等安全信息

• GHS象形图
• GHS符号GHS07;
  注释: Exclamation mark
• 危险类别特定目标器官毒性 - 单次接触 类别3
  严重眼刺激 类别2
  急性毒性 类别4(吸入)
  皮肤腐蚀/刺激 类别2
  致癌性 类别2
  急性毒性 类别4(经皮)
  急性毒性 类别4(经口)
  严重眼损伤 类别1
  严重眼刺激 类别2A
  易燃液体 类别4
• 警示词Warning(警告)
• 危险描述H335 |可能引起呼吸道刺激.
  H319 |造成严重眼刺激.
  H332 |吸入有害.
  H315 |造成皮肤刺激.
  H351 |怀疑致癌.
  H312 |皮肤接触有害.
  H302 |吞咽有害.
  H318 |造成严重眼损伤.
  H227 |可燃液体
• 防范说明P210-P261-P264-P271-P280-P302+P352-P304+P340-P362+P364-P370+P378-P403-P405-P501
• 危险等级8
• UN编号1759.0
• 危险品标志Xi
• 包装等级Ⅲ
• 安全声明26-39-28A
• 危险类别码37/38-41-36/37/38-36/37
• WGK Germany1

欧盟法规

上下游产品

合成工艺路线路线简述

• 78-59-1 = 873-94-9
  反应条件:1.1 Reagents: Hydrogen Catalysts: Palladium Dihydroxide Solvents: Ethanol,Water; 24 H,1 Atm,25 °C
  标题:Palladium On Graphene: The In Situ Generation Of A Catalyst For The Chemoselective Reduction Of α,β-Unsaturated Carbonyl Compounds
  作者:Morimoto,Naoki; Et Al
  参考文献:Rsc Advances 日期:2013 卷标:3(36) 页码:15608-15612]
  
  92527-60-1 = 873-94-9
  反应条件:1.1 Reagents: Palladium Diacetate,Stannous Chloride Solvents: Dimethylformamide,Water
  标题:Palladium-Catalyzed Hydrolysis Of Dimethylhydrazones To Carbonyl Compounds
  作者:Mino,Takashi; Et Al
  参考文献:Synlett 日期:1996 卷标:(10) 页码:999-1000]
  
  92527-60-1 = 873-94-9
  反应条件:1.1 Catalysts: Palladium Diacetate,Stannous Chloride Solvents: Dimethylformamide,Water
  标题:Tin(Ii) Chloride
  作者:Faul,Margaret M.; Et Al
  参考文献:E-Eros Encyclopedia Of Reagents For Organic Synthesis 日期:2005 卷标:1 页码:1-10]
  
  92527-60-1 = 873-94-9
  反应条件:1.1 Catalysts: Palladium Diacetate,Stannous Chloride Solvents: Dimethylformamide,Water
  标题:Palladium-Catalyzed Deprotection Of Hydrazones To Carbonyl Compounds
  作者:Mino,Takashi; Et Al
  参考文献:Synthesis 日期:1999 卷标:(12) 页码:2024-2026]
  
  116-02-9 = 873-94-9
  反应条件:1.1 Reagents: Chromic Acid (H2Cr2O7),Compd. With 1H-Imidazole (1:2) Solvents: Dimethylformamide
  标题:Imidazolium Dichromate. A New Reagent For The Oxidation Of Alcohols To Carbonyl Compounds
  作者:Kim,Sunggak; Et Al
  参考文献:Bulletin Of The Chemical Society Of Japan 日期:1986 卷标:59(10) 页码:3297-8]
  
  116-02-9 = 873-94-9
  反应条件:1.1 Reagents: Sulfuric Acid,Sodium Dichromate Solvents: Water
  标题:1,3-Diaxial Methyl Hydroxyl Interaction
  作者:Eliel,Ernest L.; Et Al
  参考文献:Journal Of Organic Chemistry 日期:1961 卷标:26 页码:3504-6]
  
  470-99-5 = 873-94-9
  反应条件:1.1 Reagents: Cesium Carbonate Catalysts: Poly([5,5′-Bi-1H-Benzimidazole]-2,2′-Diyl) (Ruthenium Complex) Solvents: 1,4-Dioxane; 12 H,130 °C
  标题:Poly(2,2'-Bibenzimidazole)-Supported Ruthenium Complex: A Recyclable Heterogeneous Catalyst For The Redox Isomerization Of Allylic Alcohols To Ketones
  作者:Chen,Xiaozhong; Et Al
  参考文献:Acs Applied Polymer Materials 日期:2023 卷标:5(1) 页码:700-710]
  
  873-94-9 + 557-75-5 = 873-94-9
  反应条件:1.1 Catalysts: Hydrochloric Acid Solvents: Dimethyl Sulfoxide; 2 H,60 °C1.2 24 H,60 °C1.3 Reagents: Sodium Hydroxide Solvents: Water; Neutralized,Cooled
  标题:Polyvinyl Alcohol Modification With Sustainable Ketones
  作者:Su,Yu-Kai; Et Al
  参考文献:Polymer Chemistry 日期:2021 卷标:12(34) 页码:4961-4973]
  
  = 873-94-9
  反应条件:1.1 Reagents: Potassium Fluoride Solvents: Acetone
  标题:Direct Conversion Of Silyl Ethers Into Carbonyl Compounds With Jones Reagent In The Presence Of Potassium Fluoride
  作者:Liu,Hsing Jang; Et Al
  参考文献:Synthetic Communications 日期:1985 卷标:15(9) 页码:759-64]
  
  78-59-1 = 873-94-9 + 116-02-9
  反应条件:1.1 Reagents: Hydrogen Catalysts: Nickel Solvents: Tetrahydrofuran; 2 H,2 Mpa,298 K
  标题:Study On The Selective Hydrogenation Of Isophorone
  作者:Xu,Lei; Et Al
  参考文献:Rsc Advances 日期:2021 卷标:11(8) 页码:4465-4471]
  
  78-59-1 = 873-94-9 + 116-02-9
  反应条件:1.1 Reagents: Ammonium Chloride Solvents: Water; 60 Min,Rt
  标题:Ultrasound-Assisted Electrocatalytic Hydrogenation In Water
  作者:Angela Da Paz,Josinete; Et Al
  参考文献:Applied Catalysis 日期:2018 卷标:550 页码:245-255]
  
  767-54-4 = 873-94-9 + 933-48-2
  反应条件:1.1 Reagents: 2,5-Dimethyl-2,5-Hexanediol,Nickel Acetate,Sodium Hydride Solvents: Tetrahydrofuran
  标题:Activation Of Reducing Agents. Sodium Hydride-Containing Complex Reducing Agents. 29. Epimerization Of Alcohols By Nickel-Containing Complex Reducing Agents (Nicra)
  作者:Feghouli,G.; Et Al
  参考文献:Tetrahedron Letters 日期:1988 卷标:29(12) 页码:1383-4]
  
  78-59-1 = 873-94-9
  反应条件:1.1 Reagents: Hydrogen Catalysts: (3-Aminopropyl)Triethoxysilane (Sba-15 Modified With),Palladium,Silica ((3-Aminopropyl)Triethoxysilane Modified) Solvents: Water; 3 H,1 Atm,Rt
  标题:Selective Hydrogenation Of The C=c Bond Of α,β-Unsaturated Carbonyl Compounds Over Pdnps-Sba-15 In A Water Medium
  作者:Ganji,Saidulu; Et Al
  参考文献:Rsc Advances 日期:2013 卷标:3(29) 页码:11533-11538]
  
  116-02-9 = 873-94-9
  反应条件:1.1 Catalysts: Graphite,Ammonium Tungsten Hydroxide Oxide ((Nh4)6W6(Oh)7O17) Solvents: Water; 15 Min,Rt1.2 Reagents: Hydrogen Peroxide Solvents: Water; Rt; 11 H,Rt -> 70 °C
  标题:Ammonium Tungstate As An Effective Catalyst For Selective Oxidation Of Alcohols To Aldehydes Or Ketones With Hydrogen Peroxide Under Water - A Synergy Of Graphene Oxide
  作者:Fu,Huihui; Et Al
  参考文献:Synlett 日期:2018 卷标:29(4) 页码:447-451]
  
  32501-20-5 = 873-94-9
  反应条件:1.1 Reagents: Dimethylformamide,Phosphorodichloridic Acid,Phenyl Ester,Sodium Iodide Solvents: Acetonitrile
  标题:A New Procedure For Dethioacetalization
  作者:Liu,Hsing Jang; Et Al
  参考文献:Tetrahedron Letters 日期:1988 卷标:29(43) 页码:5471-4]
  
  917-54-4 + 4694-17-1 = 873-94-9
  反应条件:1.1 Reagents: Bis[2,6-Bis(1,1-Dimethylethyl)-4-Methylphenolato]Methylaluminum Solvents: Diethyl Ether,Toluene
  标题:Unusual Conjugate Addition Of Organolithium Reagent To α,β-Unsaturated Ketone
  作者:Maruoka,Keiji; Et Al
  参考文献:Tetrahedron Letters 日期:1987 卷标:28(46) 页码:5723-6]
  
  917-54-4 + 4694-17-1 = 873-94-9
  反应条件:1.1 Reagents: Tetra-μ3-Iodotetrakis(Tributylphosphine)Tetracopper Solvents: Diethyl Ether
  标题:Copper(I) Iodide-Tributylphosphine
  作者:Mascavage,Linda M.; Et Al
  参考文献:E-Eros Encyclopedia Of Reagents For Organic Synthesis 日期:2001 卷标:1 页码:1-2]
  
  1140969-63-6 = 873-94-9
  反应条件:1.1 Reagents: Sulfuric Acid Solvents: Tetrahydrofuran,Water; 24 H,20 - 25 °C
  标题:A New Property Of Geminal Bishydroperoxides: Hydrolysis With The Removal Of Hydroperoxide Groups To Form A Ketone
  作者:Terent'Ev,A. O.; Et Al
  参考文献:Russian Journal Of General Chemistry 日期:2010 卷标:80(8) 页码:1667-1671]
  
  4694-17-1 + 15681-48-8 = 873-94-9
  反应条件:1.1 Reagents: Iodo(Trimethyl Phosphite-Kp)Copper
  标题:Copper(I) Iodide-Trimethyl Phosphite
  作者:Mascavage,Linda M.; Et Al
  参考文献:E-Eros Encyclopedia Of Reagents For Organic Synthesis 日期:2001 卷标:1 页码:1-2]
  
  78-59-1 = 873-94-9
  反应条件:1.1 Reagents: Hydrogen Catalysts: Alumina,Palladium; 4 H,1 Mpa,Rt -> 200 °C1.2 Solvents: Ethanol,Cyclohexane; 1 Mpa,55 °C
  标题:Selective Hydrogenation Of Isophorone On Egg-Shelled Pd/al2O3 Catalyst
  作者:Wang,Fang-Zhu; Et Al
  参考文献:Jingxi Huagong 日期:2015 卷标:32(3) 页码:337-342]
  
  78-59-1 = 873-94-9 + 116-02-9
  反应条件:1.1 Reagents: Hydrogen Catalysts: Ruthenium,1820898-31-4 Solvents: Hexane; 16 H,10 Atm,25 °C
  标题:New Route To Stabilize Ruthenium Nanoparticles With Non-Isolable Chiral N-Heterocyclic Carbenes
  作者:Martinez-Prieto,Luis Miguel; Et Al
  参考文献:Chemistry - A European Journal 日期:2015 卷标:21(48) 页码:17495-17502]
  
  78-59-1 = 873-94-9 + 27749-07-1 [标题:Reaction Conditions
  标题:Lithium (3,3-Dimethyl-1-Butynyl)-Vinylcuprate
  作者:Voss,Matthew E.
  参考文献:E-Eros Encyclopedia Of Reagents For Organic Synthesis 日期:2001 卷标:1]
  
  78-59-1 = 873-94-9 + 27749-07-1
  反应条件:1.1 Solvents: Diethyl Ether; -40 °C
  标题:Lithium (3,3-Dimethyl-1-Butynyl)Vinylcuprate
  作者:Voss,Matthew E.
  参考文献:E-Eros Encyclopedia Of Reagents For Organic Synthesis 日期:2001]
  
  78-59-1 = 873-94-9 + 6966-68-3 [标题:Reaction Conditions
  标题:The Reduction Mechanism Of A Cyclic α,β-Unsaturated Ketone At Mercury In Aqueous Medium: Isophorone
  作者:De Andrade,A. R.; Et Al
  参考文献:Journal Of The Brazilian Chemical Society 日期:1990 卷标:1(3) 页码:113-18]
  
  78-59-1 = 873-94-9 + 14376-79-5
  反应条件:1.1 Catalysts: (T-4)-Dichloro[1,1′-(1,2-Ethanediyl)Bis[1,1-Diphenylphosphine-Kp]]Cobalt Solvents: Diethyl Ether
  标题:1,4-Addition Of Triorganozincates And Silyldiorganozincates To α,β-Unsaturated Ketones
  作者:Tuckmantel,Werner; Et Al
  参考文献:Chemische Berichte 日期:1986 卷标:119(5) 页码:1581-93

海关参考信息

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