3-(4-(Tert-butyl)phenyl)-2-methylpropanal 3-(4-叔丁基苯基)2-甲基丙醛

CAS 80-54-6 MFCD00047655

化学结构图

80-54-6
SMILES: CC(CC1=CC=C(C=C1)C(C)(C)C)C=O

化学属性

Mol. FormulaC14H20O
Mol. Weight204.31
Refractive index1.5030 to 1.5060
Density0.95
Boiling Point277.7°C at 760 mmHg
Flash Point113.8-114.2°C
Melting Point<-20°C

别名和识别编码

Chemical Name3-(4-(Tert-butyl)phenyl)-2-methylpropanal
Synonym Lilial {LY} Lilial {} {LY} Lilial {} {} {LY} Lilial {} {} {} {LY} Lilial {} {} {} {} {LY} Lilial {} {} {} {} {} {LY} Lilial {} {} {} {} {} {} {LY} Lilial {} {} {} {} {} {} {} {LY} Lilial {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Lilial {} {} {} {} {} {} {} {} {} {LY} Lilial {} {} {} {} {} {} {} {} {} {} {LY} Lilial {} {} {} {} {} {} {} {} {} {} {} {LY} Lilial {} {} {} {} {} {} {} {} {} {} {} {} {LY} Lilial {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Lilial {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Lilial {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Lilial {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Lilial {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Lilial {} {} {} {} {} {} {} {} {} {} {} {} {
CAS Number80-54-6
PubChem Substance ID87564086
EC Number201-289-8
MDL NumberMFCD00047655
Reaxys-RN880140
Chemical Name Translation3-(4-叔丁基苯基)2-甲基丙醛
Beilstein Registry Number0880140
Wiswesser Line NotationVHY1&1R DX1&1&1
LabNetwork Molecule IDLN00222946
Canonical SMILESO=CC(C)CC1=CC=C(C(C)(C)C)C=C1
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分类

  • Aldehydes, Aldehydes/DNPH, Alphabetic, Analytical Standards, Analytical/Chromatography, Aromatics, B, BI - BZ, Building Blocks, C13-C60, Carbonyl Compounds, Chemical Class, Chemical Synthesis, Neats, Organic Building Blocks
  • {SNA} 2009/48/EC (Directive on the Safety of Toys), A-F, Aldehyde, Aldehydes, Aldehydes / DNPH / DAIH, All Alphabetically Sorted, Alphabetical Index of Analytical Standards, Analytical Standards, Analytical/Chromatography, Aromatics,
  • {Chemicalbook} 农药中间体: 杀菌剂中间体: 吗啉类杀菌剂
  • {SNA} 2009/48/EC (Directive on the Safety of T

安全信息

GHS Symbol
WGK Germany3
Hazard Codes Xn;N Xn,N
Hazard statements
  • H315 Causes skin irritation 会刺激皮肤
  • H411 Toxictoaquaticlifewithlonglastingeffects 对水生生物有毒性并具有长期影响。
  • H317 May cause an allergic skin reaction 可能导致皮肤过敏
  • H302 Harmful if swallowed 吞食有害
  • H319 Causes serious eye irritation 严重刺激眼睛
Personal Protective Equipment Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
RTECSMW4895000
Precautionary statements
  • P501 Dispose of contents/container to..… 处理内容物/容器.....
  • P362 Take off contaminated clothing and wash before reuse. 脱掉污染的衣服，清洗后方可重新使用
  • P264 Wash hands thoroughly after handling. 处理后要彻底洗净双手。
  • P302+P352+P332+P313+P362+P364
  • P280 Wear protective gloves/protective clothing/eye protection/face protection. 戴防护手套/防护服/眼睛的保护物/面部保护物。
  • P332+P313
  • P273 Avoid release to the environment. 避免释放到环境中。
  • P305+P351+P338
  • P301+P312+P330
  • P270 Do not eat, drink or smoke when using this product. 使用本产品时不要吃东西，喝水或吸烟。
  • P302+P350
Signal word Warning
Safety Statements
  • S60 This material and its container must be disposed of as hazardous waste 该物质及其容器必须作为危险废物处置；
  • S26 In case of contact with eyes, rinse immediately with plenty of water and seek medical advice 眼睛接触后，立即用大量水冲洗并征求医生意见；
  • S36/37 Wear suitable protective clothing and gloves 穿戴适当的防护服和手套；
Risk Statements
  • R51/53
  • R38 Irritating to skin 刺激皮肤
  • R22 Harmful if swallowed 吞咽有害
  • R62 Possible risk of impaired fertility 有削弱生殖能力的危险
  • R43 May cause sensitisation by skin contact 皮肤接触会产生过敏反应
UN Number 3082 UN 3082 9/PG 3
Storage condition -20°C, stored under nitrogen {LY} -20°C, stored under nitrogen 2-8°C {} {LY} -20°C, stored under nitrogen {} {} {LY} -20°C, stored under nitrogen {} {} {} {LY} -20°C, stored under nitrogen {} {} {} {} {LY} -20°C, stored under nitrogen {} {} {} {} {} {LY} -20°C, stored under nitrogen {} {} {} {} {} {} {LY} -20°C, stored under nitrogen {} {} {} {} {} {} {} {LY} -20°C, stored under nitrogen {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} -20°C, stored under nitrogen {} {} {} {} {} {} {} {} {} {LY} -20°C, stored under nitrogen {} {} {} {} {} {} {} {} {} {} {LY} -20°C, stored under nitrogen {} {} {} {} {} {} {} {} {} {} {} {LY} -20°C, stored under nitrogen {} {} {} {} {} {} {} {} {} {} {} {} {LY} -20°C, stored under nitrogen {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} -20°C, stored under nitrogen {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} -20°C, stored under nitrogen {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} -20°C, stored under nitrog 
TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - rat
DOSE/DURATION           : 3700 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   FCTXAV Food and Cosmetics Toxicology.  (London, UK)  V.1-19, 1963-81.  For
   publisher information, see FCTOD7.  Volume(issue)/page/year: 16,659,1978

TYPE OF TEST            : TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE       : Administration onto the skin
SPECIES OBSERVED        : Rodent - rat
DOSE                    : 10 gm/kg
SEX/DURATION            : male 5 day(s) pre-mating
TOXIC EFFECTS :
   Reproductive - Paternal Effects - testes, epididymis, sperm duct
REFERENCE :
   NTIS** National Technical Information Service.  (Springfield, VA 22161)
   Formerly U.S. Clearinghouse for Scientific & Technical Information.
   Volume(issue)/page/year: OTS0524035-3

TYPE OF TEST            : TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - rat
DOSE                    : 500 mg/kg
SEX/DURATION            : male 5 day(s) pre-mating
TOXIC EFFECTS :
   Reproductive - Paternal Effects - testes, epididymis, sperm duct
REFERENCE :
   NTIS** National Technical Information Service.  (Springfield, VA 22161)
   Formerly U.S. Clearinghouse for Scientific & Technical Information.
   Volume(issue)/page/year: OTS0524035-3

其他信息

  • MOL 文件:80-54-6.mol
  • 用途三: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。
  • F:10
  • 上游原料:叔丁基苯 --> 对叔丁基氯苄 --> 托品醇 --> 4-叔丁基苯丙酮 --> 对叔丁基苯甲醛
  • 铃兰醛价格(试剂级):更新日期 产品编号 产品名称 包装 价格 2014/06/02 B1145 3-(4-叔丁苯基)异丁醛 3-(4-tert-Butylphenyl)isobutyraldehyde 500ML 2860元 2014/06/02 B1145 3-(4-叔丁苯基)异丁醛 3-(4-tert-Butylphenyl)isobutyraldehyde 25ML 405元
  • 方法二:由叔丁苯与甲醛、盐酸反应得到对叔丁基氯化苄，再与乌活托品反应生成对叔丁基苯甲醛，进一步与丙醛缩合得到前铃兰醛，最后经选择性氢化制得百合醛。
  • Sigma Aldrich:80-54-6(sigmaaldrich)
  • 下游产品:兔耳草醛
  • 图谱信息:铃兰醛(80-54-6)质谱(MS) 铃兰醛(80-54-6)红外图谱(IR1)
  • 方法一:其制备方法是在20℃以下，将三氯氧磷加入到二甲基甲酰胺(DMF)中，升温至70～80℃，滴加4-叔丁基苯丙酮，然后在70～80℃反应5h，接着在70℃以下用30％的氢氧化钠处理，得到96％的烯醛，该烯醛在钯/碳催化下加氢还原，得到相应的饱和醛，即2-甲基-3-(4-叔丁基苯基)丙醛。
  • TCI Shanghai:3-(4-叔丁苯基)-2-甲基丙醛 3-(4-tert-Butylphenyl)isobutyraldehyde,>;95.0%(GC)(80-54-6)
  • 用途一:2-甲基-3-(4-叔丁基苯基)丙醛又称4-特丁基苯基异丁醛，是杀菌剂丁苯吗啉和苯锈啶的中间体。
  • 用途二:广泛用于化妆品、香皂香精。本身有很好的花香，既可与其他花香共用，又有很好的香气适应性，与其他花香类、麝香类及木香类香气香料能很好地调合。可广泛用于百合、铃兰、紫丁香、橙花、玉兰、鸡蛋花、木香花、甜豆花型香精，也可用于素心兰、香薇东方型、木香型、麝香基和幻想型等香精。

系列性分类

  1. Chemical Synthesis 化学合成
  2. Building Blocks 合成砌块
  3. Organic Building Blocks 有机砌块
  4. Carbonyl Compounds 羰基化合物
  5. Aldehydes - Carbonyl Compounds
  6. C13-C60 - Aldehydes
  1. Analytical & Chromatography 分析化学与色谱
  2. Analytical Standards
  3. Alphabetic - Analytical Standards
  4. B - Alphabetic
  5. BI - BZ - B

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