CAS: 80-54-6; 3-(4-(Tert-Butyl)Phenyl)-2-Methylpropanal

• 英文名称3-(4-(Tert-Butyl)Phenyl)-2-Methylpropanal
• 中文名称铃兰醛
• IUPAC名称3-(4-(tert-butyl)phenyl)-2-methylpropanal
• 其它别名Lilyaldehyde; Propionaldehyde, .Beta.-(4-Tert-Butylphenyl)-.Alpha.-Methyl-; 3-(P-Tert.-Butylphenyl)-2-Methylpropanal; 2-Methyl-3-(4-Tert-Butylphenyl)-Propanal; 4-Tert-Butyl-.Alpha.-Methyl Hydrocinnami
• CAS编号80-54-6
• MFCD编号:MFCD00047655
• EINECS号:201-289-8
• FDA UNII编号:T7540GJV69
• 分子式:C14H20O
• 分子量:204.31
• 产品CID: 1800842
• 产品分类有机原料→分子砌块→芳环类化合物→苯类化合物

• 相似结构搜索
• InChIKey: SDQFDHOLCGWZPU-UHFFFAOYNA-N
• InChI=1/C14H20O/c1-11(10-15)9-12-5-7-13(8-6-12)14(2,3)4/h5-8,10-11H,9H2,1-4H3…
• 计算化学: 氢键受体数1.0氢键供体数0.0可旋转键数3.0

物理性质

• 熔点<-20°C
• 沸点277.7°C at 760 mmHg
• 闪点113.8-114.2°C
• 密度0.9±0.1 g/cm3
• PSA:17.07
• LogP:3.3616
• 折射率1.491
• 蒸汽压0.0±0.6 mmHg at 25°C
• 溶解性Chloroform (Sparingly), Ethyl Acetate (Slightly)
• 敏感性具有铃兰、百合、兔耳草的花香。
• 外观形态无色至淡黄色液体
• 储存条件2-8°C
• 产品应用该品具有甜润的百合香味,对皮肤的刺激性小,对碱稳定,广泛用于百合,丁香,玉兰,茶花以及素心兰,东方型香型日用香精.常用作肥皂,洗涤剂的香料,还可用作花香型化妆品的香料.
• 性质描述无色透明液体.沸点126-127°C(0.80kPa),96-98°C(0.133kPa),相对密度0.942-0.947(20/4°C),折光率1.504-1.507.溶于乙醇,油,不溶于水.

MSDS等安全信息

• GHS象形图
• GHS符号GHS08 & GHS07;
  注释: Health hazard & Exclamation mark
• 危险类别生殖毒性 类别1B
  急性毒性 类别4(经口)
  皮肤腐蚀/刺激 类别2
  皮肤致敏 类别1B
  水生慢性毒性 类别3
  生殖毒性 类别2
  皮肤致敏 类别1
  水生慢性毒性 类别2
  生殖毒性 类别1A
  呼吸道致敏 类别1B
  Acute Tox. 5 (Dermal)
• 警示词Danger(危险)
• 危险描述H360Fd |可能损害生育能力. 怀疑对胎儿造成损害.
  H302 |吞咽有害.
  H315 |造成皮肤刺激.
  H317 |可能引起皮肤过敏反应.
  H412 |对水生生物有害并具有长期持续影响.
  H360FD |可能损害生育能力. 可能对胎儿造成损害.
  H361 |怀疑对生育能力或胎儿造成损害.
  H411 |对水生生物有毒并具有长期持续影响.
  H360 |可能损害生育能力或胎儿.
  H334 |吸入可能引起过敏或哮喘症状或呼吸困难.
  H313 |May be 皮肤接触有害
• 防范说明P210-P261-P264-P270-P272-P273-P280-P302+P352-P330-P362+P364-P370+P378-P403-P405-P501
• UN编号UN 3082 9/PG 3
• 危险品标志Xn,N
• 安全声明60-61-36/37
• 危险类别码22-38-51/53-62-43
• WGK Germany2

欧盟法规

上下游产品

合成工艺路线路线简述

• 35779-04-5 = 80-54-6
  反应条件:1.1 Reagents: Methyldicyclohexylamine Solvents: Water; 15 Min,Rt1.2 Catalysts: (4-Nitrophenyl)Phenylmethanone Oxime (Styrene Divinylbenzene Copolymer Bound,Reaction Product With Dilithiu...); Rt -> 120 °C; 10 H,120 °C; 120 °C -> Rt1.3 Reagents: Hydrochloric Acid Solvents: Water; 10 Min,Rt
  标题:Arylation Of Allyl Alcohols In Organic And Aqueous Media Catalyzed By Oxime-Derived Palladacycles: Synthesis Of β-Arylated Carbonyl Compounds
  作者:Alacid,Emilio; Et Al
  参考文献:Advanced Synthesis & Catalysis 日期:2007 卷标:349 页码:2572-2584]
  
  13586-68-0 = 80-54-6
  反应条件:1.1 Reagents: Diisopropylamine,Carbon Monoxide,Hydrogen Catalysts: Dicobalt Octacarbonyl; 107 °C
  标题:Octacarbonyldicobalt
  作者:Pauson,Peter L.; Et Al
  参考文献:E-Eros Encyclopedia Of Reagents For Organic Synthesis 日期:2014 卷标:1 页码:1-26]
  
  13586-68-0 = 80-54-6
  反应条件:1.1 Reagents: Hydrogen Catalysts: Nickel (Derivatives) Solvents: Ethanol; Rt -> 40 °C
  标题:Process For Preparation Of Lilial By Selective Hydrogenation Of P-Tert-Butyl-α-Methylcinnamic Aldehyde
  参考文献:China]
  
  = 80-54-6
  反应条件:1.1 Catalysts: Potassium Carbonate
  标题:A Versatile Method For The Conversion Of Ketones To Aldehydes
  作者:Virgilio,Joseph A.; Et Al
  参考文献:Organic Preparations And Procedures International 日期:1982 卷标:14(1-2) 页码:9-20]
  
  = 80-54-6
  反应条件:1.1 Reagents: Oxygen Solvents: Acetonitrile; 3 H
  标题:Controlled Light-Induced Release Of Volatile Aldehydes And Ketones By Photofragmentation Of 2-Oxo-(2-Phenyl)Acetates
  作者:Levrand,Barbara; Et Al
  参考文献:Chimia 日期:2007 卷标:61(10) 页码:661-664]
  
  = 80-54-6
  反应条件:1.1 Reagents: Nickel Dichloride,Sodium Borohydride Solvents: Methanol,Water; 15 Min,Rt1.2 Solvents: Methanol; Rt
  标题:One-Pot Lewis Acid Mediated Water-Promoted Transformation Of Styrenes To α-Substituted Conjugated Enals
  作者:Kudriashova,Ekaterina S.; Et Al
  参考文献:Organic Letters 日期:2023 卷标:25(27) 页码:4996-5000]
  
  154318-75-9 = 80-54-6
  反应条件:1.1 Reagents: Triethylamine Catalysts: Palladium Diacetate Solvents: 1-Butyl-1-Methylpyrrolidinium Bis(Trifluoromethylsulfonyl)Imide; Rt; Rt -> 100 °C; 100 °C
  标题:Utilisation Of Ionic Liquid Solvents For The Synthesis Of Lily-Of-The-Valley Fragrance {β-Lilial; 3-(4-T-Butylphenyl)-2-Methylpropanal}
  作者:Forsyth,Stewart A.; Et Al
  参考文献:Journal Of Molecular Catalysis A: Chemical 日期:2005 卷标:231(1-2) 页码:61-66]
  
  58377-39-2 = 80-54-6
  反应条件:1.1 Reagents: Sodium Acetate Catalysts: Bis(Dibenzylideneacetone)Palladium Solvents: Methanol
  标题:Transition Metal Catalyzed Reactions Of Diaryliodonium Salts. Vii. Palladium-Catalyzed Reaction Of Diaryliodonium Salts With Allylic Alcohols
  作者:Nishimura,Akio; Et Al
  参考文献:Nippon Kagaku Kaishi 日期:1985 卷标:(3) 页码:558-60]
  
  35779-04-5 = 80-54-6
  反应条件:1.1 Reagents: Triethylamine Catalysts: Palladium Diacetate; Rt; Rt -> 100 °C; 24 H,100 °C
  标题:Utilisation Of Ionic Liquid Solvents For The Synthesis Of Lily-Of-The-Valley Fragrance {β-Lilial; 3-(4-T-Butylphenyl)-2-Methylpropanal}
  作者:Forsyth,Stewart A.; Et Al
  参考文献:Journal Of Molecular Catalysis A: Chemical 日期:2005 卷标:231(1-2) 页码:61-66]
  
  180850-14-0 = 80-54-6
  反应条件:1.1 Solvents: Methanol
  标题:A Study Of Enantioselective Reduction Of Para-Substituted 2-Methylcinnamaldehydes By Baker'S Yeast
  作者:Sunjic,Vitomir; Et Al
  参考文献:Croatica Chemica Acta 日期:1996 卷标:69(2) 页码:643-660]
  
  180850-14-0 = 80-54-6
  反应条件:1.1 Reagents: Hydrogen Catalysts: Palladium Solvents: Tetrahydrofuran; Overnight,Rt
  标题:Bioreduction Of α-Methylcinnamaldehyde Derivatives: Chemo-Enzymatic Asymmetric Synthesis Of Lilial And Helional
  作者:Stueckler,Clemens; Et Al
  参考文献:Dalton Transactions 日期:2010 卷标:39(36) 页码:8472-8476]
  
  3972-65-4 = 80-54-6
  反应条件:1.1 Reagents: Tetrabutylammonium Bromide,Methyldicyclohexylamine Solvents: Dimethylacetamide,Water; 15 Min,Rt1.2 Catalysts: Di-μ-Chlorobis[5-Hydroxy-2-[1-(Hydroxyimino-Kn)Ethyl]Phenyl-Kc]Dipalladium; Rt -> 120 °C; 8 H,120 °C; 120 °C -> Rt1.3 Reagents: Hydrochloric Acid Solvents: Water; 10 Min,Rt
  标题:Arylation Of Allyl Alcohols In Organic And Aqueous Media Catalyzed By Oxime-Derived Palladacycles: Synthesis Of β-Arylated Carbonyl Compounds
  作者:Alacid,Emilio; Et Al
  参考文献:Advanced Synthesis & Catalysis 日期:2007 卷标:349 页码:2572-2584]
  
  3972-65-4 = 80-54-6
  反应条件:1.1 Reagents: Sodium Bicarbonate,Sodium Iodide Catalysts: Palladium Diacetate Solvents: Hexamethylphosphoramide
  标题:Palladium-Catalyzed Vinylation Of Organic Halides
  作者:Heck,Richard F.
  参考文献:Organic Reactions (Hoboken 日期:1982 卷标:27]
  
  = 80-54-6
  反应条件:1.1 Reagents: Hydrogen Catalysts: Palladium
  标题:3- And 4-(7-Benz[a]Anthracenyl)-N-Benzoylaziridines 3- And 4-(9-Anthracenyl)-N-Benzoylaziridines
  作者:Vingiello,Frank A.; Et Al
  参考文献:Organic Preparations And Procedures International 日期:1971 卷标:3(1) 页码:9-15]
  
  3972-65-4 + 192514-13-9 = 80-54-6
  反应条件:1.1 Reagents: 2,4,6-Trimethylpyridine Catalysts: 2,4,5,6-Tetra(9H-Carbazol-9-Yl)Isophthalonitrile,Nickel(2+),Tetraaqua[4,4′-Bis(1,1-Dimethylethyl)-2,2′-Bipyridine-Kn1,Kn1′]-,Ch... Solvents: Acetonitrile; 3 Min,Rt; 24 H,Rt1.2 Reagents: Acetic Acid,Tetrabutylammonium Fluoride Solvents: Tetrahydrofuran; 0 °C -> Rt; 2 H,Rt
  标题:Formal β-C-H Arylation Of Aldehydes And Ketones By Cooperative Nickel And Photoredox Catalysis
  作者:Liu,Kun; Et Al
  参考文献:Angewandte Chemie 日期:2022 卷标:61(31)]
  
  56107-04-1 = 80-54-6
  反应条件:1.1 Reagents: 2,2-Dimethoxypropane Solvents: Dichloromethane; 0 °C; 10 Min,0 °C; 0 °C -> Rt; 30 Min,Rt1.2 Reagents: Sodium Bicarbonate Solvents: Water; 0 °C; 20 Min,0 °C
  标题:Z-Selective Access To α-Trifluoromethyl Arylenes Through Pd-Catalyzed Fluoroarylation Of 1,1-Difluoroallenes
  作者:Chen,Lei; Et Al
  参考文献:Organic & Biomolecular Chemistry 日期:2023 卷标:21(45) 页码:8979-8983]
  
  84472-74-2 = 80-54-6
  反应条件:1.1 Reagents: Potassium Fluoride Solvents: Methanol
  标题:Cobalt Carbonyl Catalyzed Reactions Of Esters And Lactones With Hydrosilane And Carbon Monoxide. A Novel Synthetic Method For The Introduction Of The Siloxymethylidene Group
  作者:Chatani,Naoto; Et Al
  参考文献:Journal Of The American Chemical Society 日期:1986 卷标:108(23) 页码:7361-73]
  
  = 80-54-6
  反应条件:1.1 Reagents: Potassium Fluoride Catalysts: Methanol
  标题:Conversion Of Alkyl Acetates To (Siloxymethylene)Alkanes By Dicobalt Octacarbonyl-Catalyzed Reaction With A Hydrosilane And Carbon Monoxide
  作者:Chatani,Naoto; Et Al
  参考文献:Journal Of The American Chemical Society 日期:1983 卷标:105(5) 页码:1370-2

海关参考信息

• 2902600000-乙苯
  2902700000-异丙基苯
  2912110000-甲醛
  2912120000-乙醛
• 💡 提示：海关信息按照顺序优先匹配，如需确认的海关信息，请参考相关资料。
• 详情请参考：📖 海关编码查询和海关进出口税则

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