CAS: 79-77-6; (E)-4-(2,6,6-Trimethylcyclohex-1-En-1-yl)But-3-En-2-One

• 英文名称(E)-4-(2,6,6-Trimethylcyclohex-1-En-1-yl)But-3-En-2-One
• 中文名称β-紫罗酮
• IUPAC名称(E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one
• 其它别名(E)-4-(2,6,6-三甲基-1-环己烯-1-基)-3-丁烯-2-酮; β紫罗酮; β-Lonone
• CAS编号79-77-6
• MFCD编号:MFCD00001549
• EINECS号:201-224-3
• 分子式:C13H20O
• 分子量:192.3
• 产品CID: 1791730
• 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: PSQYTAPXSHCGMF-BQYQJAHWSA-N
• InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+…
• 计算化学: 氢键受体数1.0氢键供体数0.0可旋转键数2.0

相似化合物

物理性质

• 熔点-49 °C
• 沸点257.6±0.0 °C at 760 mmHg
• 闪点104.4±0.0 °C
• 密度0.9±0.1 g/cm3
• PSA:17.07
• LogP:4.2943
• 折射率1.512
• 蒸汽压0.0±0.5 mmHg at 25°C
• 溶解性0.11G/l Insoluble
• 敏感性1.常温常压下稳定避免光，明火，2.　低毒。大量长期接触、吸入或吞咽本品，能引起变态反应。生产操作中还未发现操作人员有严重中毒现象。按生产操作要求应穿戴防护用具。3. 存在于烟叶中。4. 天然存在于某些精油中。
• 外观形态透明无色至淡黄色油状物
• 储存条件存储低于 +30°C.
• 产品应用β-紫罗兰酮(79-77-6)的用途:GB 2760－96规定为暂时允许使用的食用香料.本品主要用以配制树莓,樱桃,葡萄,草莓,黑莓,菠萝等型香精.还可用于日化,食品香精中,大量用于生产维生素A,E和胡萝卜素.
• 性质描述沸点266°C,密度0.945g/mLat25°C,折光率n20/D1.52.

MSDS等安全信息

• GHS象形图
• GHS符号GHS09;
  注释: Environment
• 危险类别水生急性毒性 类别1
  水生慢性毒性 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2A
  Aquatic Acute 2
• 警示词Warning
• 危险描述H400 |对水生生物毒性极大.
  H411 |对水生生物有毒并具有长期持续影响.
  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.
  H401 |Toxic to aquatic life
• 防范说明P273-P391-P501
• 危险等级9
• UN编号3082.0
• 危险品标志Xi,N
• 包装等级Ⅲ
• 安全声明61-36/37-26
• 危险类别码38-51/53-36
• WGK Germany2

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 β-Lonone 主要起始原料 Pseudoionone
• 472-80-0 = 79-77-6
  反应条件:1.1 Catalysts: Bromopentacarbonylmanganese,N-Methyl-N-(2-Pyridinylmethyl)-2-Pyridinemethanamine Solvents: Toluene; 30 Min,90 °C1.2 Reagents: Acetone Catalysts: Sodium Tert-Butoxide Solvents: Toluene; 24 H,90 °C
  标题:Transfer-Dehydrogenation Of Secondary Alcohols Catalyzed By Manganese Nnn-Pincer Complexes
  作者:Budweg,Svenja; Et Al
  参考文献:Chemical Communications (Cambridge 日期:2019 卷标:55(94) 页码:14143-14146]
  
  141-10-6 = 79-77-6
  反应条件:1.1 Reagents: 2-Hydroxy-4-Octoxybenzophenone,Sulfuric Acid Solvents: 1,1,1-Trichloroethane
  标题:Synthesis Of High Purity Beta-Ionone Via Claisen-Schmidt Condensation Of Citral With Acetone
  参考文献:China]
  
  22029-76-1 = 79-77-6
  反应条件:1.1 Reagents: Sodium Hydroxide,Potassium Persulfate Catalysts: Nickel Sulfate (Niso4) Solvents: Dichloromethane,Water
  标题:Nickel-Catalyzed Oxidation Of Allylic Alcohols With K2S2O8
  作者:Yamazaki,Shigekazu; Et Al
  参考文献:Chemistry Letters 日期:1989 卷标:(8) 页码:1361-4]
  
  = 79-77-6 [标题:Reaction Conditions
  标题:Deprotection Of S,S-Acetals
  作者:Firouzabadi,H.; Et Al
  参考文献:Science Of Synthesis 日期:2007 卷标:30 页码:505-586]
  
  = 79-77-6
  反应条件:1.1 Reagents: Iodine,Water Solvents: 1,4-Dioxane; 24 H,Reflux; Reflux -> Rt1.2 Reagents: Sodium Thiosulfate Solvents: Water
  标题:Iodine/water-Mediated Deprotective Oxidation Of Allylic Ethers To Access α,β-Unsaturated Ketones And Aldehydes
  作者:Xue,Yuntian; Et Al
  参考文献:Rsc Advances 日期:2020 卷标:10(25) 页码:14720-14724]
  
  917-54-4 + 884845-78-7 = 79-77-6
  反应条件:1.1 Solvents: Tetrahydrofuran; -78 °C
  标题:Accurate Measurements Of 13C-13C J-Couplings In The Rhodopsin Chromophore By Double-Quantum Solid-State Nmr Spectroscopy
  作者:Lai,Wai Cheu; Et Al
  参考文献:Journal Of The American Chemical Society 日期:2006 卷标:128(12) 页码:3878-3879]
  
  127-41-3 = 79-77-6
  反应条件:1.1 Reagents: Trifluoroacetic Acid,Sulfuric Acid
  标题:Novel Cyclizing Agents In β-Ionone Synthesis From Pseudoionone
  作者:Markovich,Yu. D.; Et Al
  参考文献:Khimiko-Farmatsevticheskii Zhurnal 日期:1998 卷标:32(11) 页码:36-38]
  
  472-80-0 = 79-77-6
  反应条件:1.1 Reagents: Oxygen Catalysts: Lanthanum Iodide,4-Methoxy-5-Tert-Butyl-1,2-Benzoquinone Solvents: Acetonitrile; 1 H,1 Atm,Rt
  标题:A Bio-Inspired Lanthanum-Ortho Quinone Catalyst For Aerobic Oxidation Of Alcohol
  作者:Zhang,Ruipu; Et Al
  参考文献:Chemrxiv 日期:2020 卷标:1 页码:1-19]
  
  472-80-0 = 79-77-6
  反应条件:1.1 Reagents: Dimethyl Sulfoxide,7,7-Dichloro-1,3,5-Cycloheptatriene Solvents: Dichloromethane; 20 Min,-30 °C1.2 20 Min,-30 °C1.3 Reagents: Triethylamine; -30 °C; 20 Min,-30 °C -> Rt
  标题:Activation Of Dmso For Swern-Type Oxidation By 1,1-Dichlorocycloheptatriene
  作者:Nguyen,Thanh Vinh; Et Al
  参考文献:Tetrahedron Letters 日期:2014 卷标:55(50) 页码:6895-6898]
  
  917-54-4 + 14393-45-4 = 79-77-6
  反应条件:1.1 Solvents: Diethyl Ether
  标题:Substances With The Odor Of Violets. Lvi. α- And β-Cyclocitrylideneacetic Acids And Some Related Compounds
  作者:De Tribolet,P.; Et Al
  参考文献:Helvetica Chimica Acta 日期:1954 卷标:37 页码:1798-1804]
  
  33073-36-8 = 79-77-6
  反应条件:1.1 Catalysts: Sulfuric Acid; 25 °C
  标题:Sulfuric Acid
  作者:Krow,Grant R.
  参考文献:E-Eros Encyclopedia Of Reagents For Organic Synthesis 日期:2001 卷标:1 页码:1-4]
  
  33073-36-8 = 79-77-6
  反应条件:1.1 Catalysts: Sulfuric Acid; 25 °C
  标题:Sulfuric Acid
  作者:Krow,Grant R.
  参考文献:E-Eros Encyclopedia Of Reagents For Organic Synthesis 日期:2001]
  
  2302-89-8 = 79-77-6
  反应条件:1.1 Solvents: Water
  标题:Volatile Plant Materials. Xxvi. Ionones
  作者:Naves,Y. R.; Et Al
  参考文献:Helvetica Chimica Acta 日期:1943 卷标:26 页码:2151-65]
  
  3548-78-5 = 79-77-6
  反应条件:1.1 Reagents: Sulfuric Acid Solvents: Nitromethane
  标题:Chemistry Of Unsaturated Ethers. Vii. Addition Of The Acetal Of β-C14-Aldehyde To 1-Ethoxy-2-Methyl-1,3-Butadiene. A New Synthesis Of β-C19-Aldehyde
  作者:Makin,S. M.; Et Al
  参考文献:Zhurnal Obshchei Khimii 日期:1961 卷标:31 页码:3319-23]
  
  = 79-77-6
  反应条件:1.1 Reagents: Periodic Acid Solvents: Tetrahydrofuran
  标题:Deblocking Of Dithioacetals And Oxathioacetals Using Periodic Acid Under Mild Nonaqueous Conditions
  作者:Shi,Xiao-Xin; Et Al
  参考文献:Tetrahedron Letters 日期:1996 卷标:37(25) 页码:4331-4334]
  
  141208-06-2 = 79-77-6
  反应条件:1.1 Solvents: Toluene,Tetrahydrofuran; 0 °C; 2 H,0 °C -> Rt; 18 H,Rt1.2 Reagents: Hydrochloric Acid Solvents: Water; Rt
  标题:Photocatalytic E -> Z Isomerization Of β-Ionyl Derivatives
  作者:Livingstone,Keith; Et Al
  参考文献:Organic Letters 日期:2019 卷标:21(23) 页码:9677-9680]
  
  99747-72-5 = 79-77-6
  反应条件:1.1 Reagents: Triethylamine Catalysts: Dichlorobis(Triphenylphosphine)Palladium Solvents: Dimethylformamide
  标题:Palladium-Catalyzed Synthesis Of β-Ionone From 2,2,6-Trimethylcyclohexanone
  作者:Breining,Tibor; Et Al
  参考文献:Synthetic Communications 日期:1987 卷标:17(1) 页码:85-8]
  
  14398-32-4 = 79-77-6
  反应条件:1.1 Reagents: Lithium Chloride Solvents: Dimethyl Sulfoxide,Water
  标题:A Mild And Efficient Method For Selective Cleavage Of Ketals And Acetals Using Lithium Chloride In Water-Dimethyl Sulfoxide
  作者:Mandal,Pijus Kumar; Et Al
  参考文献:Tetrahedron Letters 日期:1997 卷标:38(41) 页码:7271-7274]
  
  13927-47-4 + 3548-78-5 = 79-77-6
  反应条件:1.1 Reagents: Sulfuric Acid Solvents: Nitromethane
  标题:Synthesis Of Retinals Labeled With Carbon-13 In The Cyclohexene Ring
  作者:Gebhard,R.; Et Al
  参考文献:Recueil Des Travaux Chimiques Des Pays-Bas 日期:1989 卷标:108(6) 页码:207-14]
  
  339148-59-3 = 79-77-6
  反应条件:1.1 Reagents: Sulfuric Acid Solvents: Hexane,Water1.2 Reagents: Sodium Hydroxide Solvents: Water
  标题:Synthesis Of β-Ionone
  作者:Vani,Parimi V. S. N.; Et Al
  参考文献:Synthetic Communications 日期:2001 卷标:31(2) 页码:219-224

海关参考信息

• 2901210000-乙烯
  2901220000-丙烯
  2901241000-1,3-丁二烯
  2912110000-甲醛
• 💡 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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