CAS: 917-92-0; 3,3-Dimethyl-1-Butyne

• 英文名称3,3-Dimethyl-1-Butyne
• 中文名称3,3-二甲基-1-丁炔
• IUPAC名称3,3-dimethylbut-1-yne
• 其它别名tert-Butylacetylene
• CAS编号917-92-0
• MFCD编号:MFCD00008852
• EINECS号:213-035-3
• FDA UNII编号:PX4NL23U52
• 分子式:C6H10Lewis structure
• 分子量:82.14
• 产品CID: 1956062
• 产品分类化学试剂 → 有机试剂 → 炔烃

• 相似结构搜索
• InChIKey: PPWNCLVNXGCGAF-UHFFFAOYSA-N
• 1S/C6H10/c1-5-6(2,3)4/h1H,2-4H3…
• 计算化学: 氢键受体数0.0氢键供体数0.0可旋转键数1.0

物理性质

• 熔点-78 °C
• 沸点37.7±0.0 °C at 760 mmHg
• 闪点-41.2±2.8 °C
• 密度0.7±0.1 g/cm3
• PH:7.51 at 24.8°C and 10g/L
• PSA:0.0
• LogP:2.23
• 折射率1.411
• 蒸汽压480.9±0.0 mmHg at 25°C
• 溶解性Chloroform (Slightly), Methanol (Slightly)
• 敏感性常温常压下稳定，避免氧化物 热接触
• 外观形态透明无色液体
• 储存条件2-8°C
• 产品应用用于医药中间体,有机合成.
• 性质描述液体.熔点-78°C,沸点37-38°C,相对密度0.667,折光率1.3740,易燃,闪点＜-34°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2
  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
  易燃液体 类别1
  严重眼损伤 类别1
  致突变性 类别2
  急性毒性 类别4(吸入)
  急性毒性 类别4(经皮)
  急性毒性 类别4(经口)
  水生慢性毒性 类别3
  Aquatic Acute 3
• 警示词Danger(危险)
• 危险描述H225 |高度易燃液体和蒸气.
  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.
  H224 |Extremely 易燃液体和蒸气.
  H318 |造成严重眼损伤.
  H341 |怀疑导致遗传缺陷.
  H332 |吸入有害.
  H312 |皮肤接触有害.
  H302 |吞咽有害.
  H412 |对水生生物有害并具有长期持续影响.
  H402 |对水生生物有害
• 防范说明P210-P233-P240-P241-P242-P273
• 危险等级3
• UN编号UN 3295 3/PG 2
• 危险品标志F+,Xi
• 包装等级I
• 安全声明3-16-26-33-7/9
• 危险类别码12-36/37/38
• WGK Germany3

欧盟法规

上下游产品

合成工艺路线路线简述

• 640-21-1 = 917-92-0
  反应条件:1.1 Reagents: Potassium Hydroxide Catalysts: 2,5-Dimethyl-2,5-Hexanediol,Trioctylmethylammonium Chloride Solvents: Xylene; Reflux; Reflux
  标题:Removal Of Water - A Factor Influencing The Synthesis Of Alkynes In A Phase-Transfer Catalyzed β-Elimination Reaction
  作者:Zakrzewski,J.; Huras,B.; Sas,A.; Zelechowski,K.; Bombinska,D.
  参考文献:Polish Journal Of Chemistry 日期:2008 卷标:82(5) 页码:1051-1057]
  
  640-21-1 = 917-92-0
  反应条件:1.1 Reagents: Sodium Tert-Butoxide Solvents: Dimethyl Sulfoxide
  标题:Tert-Butylacetylene Revisited. Improved Synthesis. Methyl Migration During Bromination
  作者:Collier,Wayne L.; Macomber,R. S.
  参考文献:Journal Of Organic Chemistry 日期:1973 卷标:38(7) 页码:1367-9]
  
  32363-94-3 = 917-92-0
  反应条件:1.1 Reagents: Methyllithium Solvents: Diethyl Ether,Tetrahydrofuran1.2 Reagents: Ammonium Chloride Solvents: Water
  标题:A New And Practical Synthesis Of Vinyl Dichlorides Via A Non-Wittig-Type Approach
  作者:Wang,Zhe; Campagna,Silvio; Xu,Guoyou; Pierce,Michael E.; Fortunak,Joseph M.; Et Al
  参考文献:Tetrahedron Letters 日期:2000 卷标:41(21) 页码:4007-4009]
  
  27843-27-2 = 917-92-0 [标题:Reaction Conditions
  标题:Small Rings. 38. Tetra-Tert-Butyltetrahedrane
  作者:Maier,Guenther; Pfriem,Stephan; Schaefer,Ulrich; Malsch,Klaus Dieter; Matusch,Rudolf
  参考文献:Chemische Berichte 日期:1981 卷标:114(12) 页码:3965-87]
  
  263904-19-4 = 917-92-0
  反应条件:1.1 Reagents: Methyllithium Solvents: Tetrahydrofuran1.2 Reagents: Ammonium Chloride1.3 Solvents: Hexane1.4 Solvents: Hexane
  标题:A Practical Preparation Of Terminal Alkynes From Aldehydes
  作者:Wang,Zhe; Campagna,Silvio; Yang,Kaihong; Xu,Guoyou; Pierce,Michael E.; Et Al
  参考文献:Journal Of Organic Chemistry 日期:2000 卷标:65(6) 页码:1889-1891]
  
  640-21-1 = 917-92-0
  反应条件:1.1 Reagents: Potassium Hydroxide Catalysts: Polyethylene Glycol,Phosphonium,Tetraoctyl-,Chloride (1:1)
  标题:Diols As Effective Cocatalysts In The Phase-Transfer-Catalyzed Preparation Of 1-Alkynes From 1,2-Dihalides
  作者:Dehmlow,Eckehard V.; Thieser,Rainer; Sasson,Yoel; Neumann,Ronny
  参考文献:Tetrahedron 日期:1986 卷标:42(13) 页码:3569-74]
  
  6130-96-7 = 917-92-0
  反应条件:1.1 Reagents: Potassium Hydroxide Catalysts: Pinacol
  标题:Convenient Procedures For The Preparation Of Tert-Butylacetylene And Vinylacetylene
  作者:Verkruijsse,H. D.; Brandsma,L.
  参考文献:Synthetic Communications 日期:1990 卷标:20(21) 页码:3355-8]
  
  594-84-3 = 917-92-0 [标题:Reaction Conditions
  标题:Applications Of Phase Transfer Catalysis. Part 19. A Convenient Route To Alkynes Via Phase Transfer Catalysis
  作者:Dehmlow,Eckehard V.; Lissel,Manfred
  参考文献:Tetrahedron 日期:1981 卷标:37(9) 页码:1653-8]
  
  594-84-3 = 917-92-0
  反应条件:1.1 Reagents: Potassium Tert-Butoxide Solvents: Dimethyl Sulfoxide; 2 H,40 °C
  标题:Substituent Effects On The Photorearrangement Of Unsymmetrically Substituted Diazinobarrelenes
  作者:Hsieh,Hsing-Pang; Chen,Ann-Cheng; Villarante,Nelson R.; Chuang,Gary J.; Liao,Chun-Chen
  参考文献:Rsc Advances 日期:2013 卷标:3(4) 页码:1165-1178]
  
  594-84-3 = 917-92-0
  反应条件:1.1 Reagents: Potassium Hydroxide Solvents: Dimethyl Sulfoxide
  标题:Synthesis Of Terbinafine
  作者:Han,Ying; Huang,Jizi; Tu,Shunzi
  参考文献:Zhongguo Yaoke Daxue Xuebao 日期:2001 卷标:32(1) 页码:8-9]
  
  27701-32-2 = 917-92-0 [标题:Reaction Conditions
  标题:Vinyl Triflates In Synthesis. I. Tert-Butylacetylene
  作者:Hargrove,Robert J.; Stang,Peter J.
  参考文献:Journal Of Organic Chemistry 日期:1974 卷标:39(4) 页码:581-2]
  
  26487-93-4 = 917-92-0 [标题:Reaction Conditions
  标题:Flash Vacuum Pyrolysis Of Stabilized Phosphorus Ylides. Part 1. Preparation Of Aliphatic And Terminal Alkynes
  作者:Aitken,R. Alan; Atherton,J. Ian
  参考文献:Journal Of The Chemical Society 日期:1994 卷标:(10) 页码:1281-4]
  
  640-21-1 = 917-92-0
  反应条件:1.1 Reagents: Potassium Hydroxide Catalysts: 2,5-Dimethyl-2,5-Hexanediol Solvents: Xylene; Reflux
  标题:Industrial-Scale Manufacture Of 3,3-Dimethyl-1-Butyne And (2E)-1-Chloro-6,6-Dimethyl-2-Hepten-4-Yne,Intermediates Used In The Pharmaceutical Industry
  作者:Zakrzewski,Jerzy; Huras,Bogumila; Kryczka,Krzysztof; Sidorczuk,Wieslaw; Strzelecki,Maciej
  参考文献:Chemik 日期:2007 卷标:60]
  
  13707-41-0 = 917-92-0
  反应条件:1.1 Catalysts: Di-μ-Chlorobis[(1,2,5,6-η)-1,5-Cyclooctadiene]Dirhodium Solvents: 1,4-Dioxane; 12 H,Rt1.2 Reagents: Sodium Bicarbonate Solvents: Water
  标题:Rh(I)-Catalyzed Addition Of Alkenylzirconocene Chlorides To Aldimine Derivatives
  作者:Kakuuchi,Akito; Taguchi,Takeo; Hanzawa,Yuji
  参考文献:Tetrahedron Letters 日期:2003 卷标:44(5) 页码:923-926]
  
  246023-20-1 = 917-92-0
  反应条件:1.1 Reagents: Methyllithium Solvents: Diethyl Ether,Tetrahydrofuran1.2 Reagents: Ammonium Chloride Solvents: Water
  标题:An Alternative Approach For The Conversion Of Aldehydes To Terminal Alkynes
  作者:Wang,Zhe; Yin,Jianguo; Campagna,Silvio; Pesti,Jaan A.; Fortunak,Joseph M.
  参考文献:Journal Of Organic Chemistry 日期:1999 卷标:64(18) 页码:6918-6920]
  
  = 917-92-0
  反应条件:1.1 Reagents: Phosphorus Pentachloride; 11 H,5 °C -> Rt1.2 Reagents: Sodium Methoxide Catalysts: 1,2-Bis(Bromomethyl)Benzene Solvents: Dimethyl Sulfoxide; 2 H,< 30 °C -> 30 °C
  标题:Regioselective Synthesis Of Novel Heterophanes From 4-Amino-Triazoles
  作者:Chande,Madhukar S.; Athalye,Shailesh S.; Godbole,Ajit A.
  参考文献:Indian Journal Of Chemistry 日期:2004 卷标:(3) 页码:670-673]
  
  = 917-92-0
  反应条件:1.1 Reagents: Phosphorus Pentachloride; 10 Min,170 °C1.2 2 H,0 - 5 °C; 9 H,Rt1.3 Solvents: Water; 30 °C1.4 Reagents: Sodium Bicarbonate Solvents: Water1.5 Reagents: Sodium Methoxide Catalysts: 6,7,8,9-Tetrahydro-15,18-Epoxydibenzo[b,H][1,10,5,6]Dioxadiazacyclotetradecine Solvents: Dimethyl Sulfoxide; 2 H,30 °C
  标题:Synthesis And Structural Studies Of Novel 1,3,4-Oxadiazolophanes
  作者:Chande,Madhukar S.; Godbole,Ajit A.; Coutinho,Evans; Desai,Prashant
  参考文献:Indian Journal Of Chemistry 日期:2003 卷标:(2) 页码:397-400]
  
  = 917-92-0
  反应条件:1.1 Reagents: 1,1,2,2,3,3,4,4,4-Nonafluoro-1-Butanesulfonyl Fluoride,N′′′-[p,P-Bis(Dimethylamino)-N-(1,1-Dimethylethyl)Phosphinimyl]-N,N,N′,N′,N′′,N′... Solvents: N-Methyl-2-Pyrrolidone; 6 H,-10 °C; 1 - 2 H,Rt
  标题:Thieme Chemistry Journal Awardees - Where Are They Now? A General One-Step Synthesis Of Alkynes From Enolisable Carbonyl Compounds
  作者:Lyapkalo,Ilya M.; Vogel,Michael A. K.; Boltukhina,Ekaterina V.; Vavrik,Jiri
  参考文献:Synlett 日期:2009 卷标:(4) 页码:558-561]
  
  53268-47-6 = 917-92-0
  反应条件:1.1 Reagents: Ammonia,Sodium Amide1.2 Reagents: Ammonium Chloride
  标题:Iron(I)-Induced Demethanation Of Tert-Butyl-Substituted Nitriles In The Gas Phase. A Case Of Remote Functionalization Of Carbon-Carbon Bonds
  作者:Pruesse,Tilmann; Lebrilla,Carlito B.; Drewello,Thomas; Schwarz,Helmut
  参考文献:Journal Of The American Chemical Society 日期:1988 卷标:110(18) 页码:5986-93]
  
  = 917-92-0
  反应条件:1.1 Reagents: Sulfuric Acid Catalysts: Nickel Sulfate (Niso4) Solvents: Tert-Butanol; 2 H,25 - 30 °C
  标题:Alkylation Of Acetylene By Tert-Butyl Alcohol
  作者:Kazakov,P. V.; Demina,E. I.
  参考文献:Russian Chemical Bulletin (Translation Of Izvestiya Akademii Nauk 日期:2002 卷标:51(11) 页码:2134-2135

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