1,3-Butadienyl acetate, (1E)- 1-乙酰氧基-1,3-丁二烯

CAS 1515-76-0 MFCD00008714

化学结构图

1515-76-0
SMILES: C=CC=COC(C)=O

化学属性

Mol. FormulaC6H8O2
Mol. Weight112
Refractive indexn20/D 1.469(lit.)
Boiling Point60-61 °C/40 mmHg(lit.)
Density0.945 g/mL at 25 °C(lit.)
Flash Point33°(91°F)
TSCANo
Vapor Pressure40 mmHg ( 60 °C)

别名和识别编码

Chemical Name1-Acetoxy-1,3-Butadiene
Synonym (1E)-1,3-Butadienyl acetate 1,3-BUTADIEN-1-YL 1,3-BUTADIENYL ACETATE 1,3-Butadien-1-ol, acetate 1,3-Butadienyl acetate 1,3-Butadienyl ethanoate 1,3-Butadienyl-acetat 1,3-Butadienylester kyseliny octove 1,3-butadien-1-ol,acetate 1,3-butadienylesterkyselinyoctove 1-ACETOXY-1,3-BUTADIENE 1-ACETOXY-1,3-BUTADIENE (CIS+TRANS) 1-ACETOXY-1,3-BUTADIENE, CIS + TRANS , STABILIZED WITH 0.1% 4-TERT-BUTYLCATECHOL 1-ACETOXY-1,3-BUTADIENE, CIS + TRANS, 90+%, STAB. WITH 0.1% 1-ACETOXY-1,3-BUTADIENE, MIXTURE OF CIS AND TRANS 1-Acetoxy-1, 3-butadiene 1-Acetoxy-1,3-Butadien (Gemisch der cis- und trans-Isomeren) 1-Acetoxy-1,3-butadiene 1-Acetoxy-1,3-butadiene (cis+trans) 1-Acetoxy-1,3-butadiene, 97% mixture of isomers 1-Acetoxy-1,3-butadiene, cis + trans 1-Acetoxy-1,3-butadiene, cis + trans, 90+%, stab. with 0.1% 4-tert-butylcatechol 1-Acetoxy-1,3-butadiene, cis + trans, 95%, stab. with 0.1% 4-tert-butylcatechol 1-Acetoxy-1,3-butadiene, mixture of cis and trans 1-Acetoxy-1,3-butadiene, mixture of isomers 1-Acetoxybutadiene 1-acetoxy-1,3-butadiene,mixtureofisomers 1-乙酰氧基-1,3-丁二烯 1-乙酰氧基-1,3-丁二烯, CIS + TRANS, 90+%, STAB. WITH 0.1 Acetic acid, 1,3-butadienyl ester B Crotonaldehyde enol acetate Essigsäure-(1,3-butadienylester) acetic acid buta-1,3-dienyl ester aceticacid,1,3-butadienylester crotonaldehyde enol acetate
CAS Number1515-76-0
PubChem Substance ID5363433
EC Number216-159-6
Beilstein Registry Number1743394
MDL NumberMFCD00008714
Chemical Name Translation1-乙酰氧基-1,3-丁二烯
Wiswesser Line Notation1VO1U2U1
InChIInChI=1S/C6H8O2/c1-3-4-5-8-6(2)7/h3-5H,1H2,2H3/b5-4+
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分类

  • {uni_hamburg} no charge; ester; 1fragment
  • {SNA} Building Blocks, C6 to C7, Carbonyl Compounds, Chemical Synthesis, Esters, Organic Building Blocks
  • Building Blocks, C6 to C7, Carbonyl Compounds, Chemical Synthesis, Esters, Organic Building Blocks

相关文献及参考

  • 1. J. Chem. Soc. Perkin Trans. I , 1925, (1993)
  • 2. J. Org. Chem. 58 , 7906, (1993)
  • 3. J. Org. Chem. 58 , 7146, (1993)
  • 4. P. Sharma, et al., Methyl 2-(4-methylphenyl)-2 H -azirine-3-carboxylate as dienophile in hetero-Diels-Alder cycloaddition: a DFT approach Lett. Org. Chem. 8 , 132-137, (2011)
  • 5. S. Lin, et al., Radical Cation Diels-Alder Cycloadditions by Visible Light Photocatalysis J. Am. Chem. Soc. 133 , 19350-19353, (2011) 摘要
  • 6. R. T. Sawant, et al., Intra- and Intermolecular Oxa-Pictet-Spengler Cyclization Strategy for the Enantioselective Synthesis of Deoxy Analogues of (+)-Nanomycin A Methyl Ester, (+)-Eleutherin, (+)-Allo-Eleutherin, and (+)-Thysanone Eur. J. Org. Chem. 23 , 4442-4449, (2010)
  • Beil. 2 ,III,295
  • Fieser 1 ,7
  • Aldrich MSDS 1 , 15:C / Corp MSDS 1 (1), 28:C / FT-IR 2 (1), 1014:B / FT-IR 1 (1), 636:D / FT-NMR 1 (1), 967:B / IR-Spectra (3), 377:B / NMR-Reference 2 (1), 534:B / RegBook 1 (1), 717:D / Sax 6 , 95 / Structure Index 1 , 109:B:2 / Vapor Phase 3 , 668:A
  • Short: IV/8H Title: Densities of Esters and Ethers Author: Frenkel, M.; Hong, X.; Wilhoit, R.C.; Hall, K.R. Editor: Hall, K.R.; Marsh, K.N. Source: Landolt-Börnstein, New Series Volume: IV/8H Year: 2001 Keyword: organic compounds; density; liquids ISBN: 3-540-41035-X ISBN: 978-3-540-41035-5 Internet Resource: DOI:10.1007/b76770 RefComment: XI, 484 pages, with CD-ROM, Hardcover
  • Short: EINECS Title: EINECS (European Inventory of Existing Commercial Chemical Substances) Source: Official Journal
  • Undergoes regiospecific cycloadditions with a variety of electron-deficient dienophiles: J. Am. Chem. Soc., 84, 4591 (1962); 100, 313 (1978); J. Org. Chem., 44, 4299 (1979); Tetrahedron Lett., 353, 2289, 4023 (1978).

安全信息

GHS Symbol
WGK Germany3
Hazard statements
  • H226 Flammable liquid and vapour 易燃液体和蒸气
  • H302 Harmful if swallowed 吞食有害
  • H311 Toxic in contact with skin 皮肤接触中毒
  • H315 Causes skin irritation 会刺激皮肤
  • H319 Causes serious eye irritation 严重刺激眼睛
  • H335 May cause respiratory irritation 可能导致呼吸道刺激
Personal Protective Equipment Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
Hazard Codes Xn
RTECSEJ1225000
Precautionary statements
  • P210 Keep away from heat/sparks/open flames/hot surfaces. — No smoking. 远离热源/火花/明火/热的表面。——禁止吸烟。
  • P233 Keep container tightly closed. ?保持容器密闭。
  • P240 Ground/bond container and receiving equipment. 与地面接触/连接集装箱和接受设备。
  • P241 Use explosion-proof electrical/ventilating/lighting/…/equipment. 使用防爆电气/通风/照明/ .../设备。
  • P242 Use only non-sparking tools. 只能使用无火花工具。
  • P243 Take precautionary measures against static discharge. 采取预防措施，防止静电放电。
  • P261 Avoid breathing dust/fume/gas/mist/vapours/spray. 避免吸入粉尘/烟/气体/烟雾/蒸汽/喷雾。
  • P262 Do not get in eyes, on skin, or on clothing. 不要接触眼睛，皮肤或衣服。
  • P264 Wash hands thoroughly after handling. 处理后要彻底洗净双手。
  • P264+P265
  • 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。
  • P271 Use only outdoors or in a well-ventilated area.? 只能在室外或通风良好的地方使用。
  • 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。
  • P301+P312
  • P301+P317
  • P302+P352
  • P302+P352+P312
  • P303+P361+P353
  • P304+P340
  • P304+P340+P312
  • P305+P351+P338
  • P312 Call a POISON CENTER or doctor/physician if you feel unwell. 如果你感觉不适，呼叫解毒中心或医生/医师。
  • P316
  • P319
  • P321 Specific treatment (see … on this label). 具体治疗（见本标签上的）。
  • P322 Specific measures (see …on this label). 具体治疗（见本标签上的）。
  • P330 Rinse mouth. 漱口
  • P332+P313
  • P332+P317
  • P337+P313
  • P337+P317
  • P361 Remove/Take off immediately all contaminated clothing. 立即去除/脱掉所有被污染的衣服。
  • P361+P364
  • 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
  • P362+P364
  • P363 Wash contaminated clothing before reuse. 被污染的衣服洗净后方可重新使用。
  • P370+P378
  • P403+P233
  • P403+P235
  • P405 Store locked up. 上锁保管。
  • P501 Dispose of contents/container to..… 处理内容物/容器.....
Signal word Danger
UN Number UN 1992 3/PG 3 UN1992
Risk Statements
  • R36/37/38 Irritating to eyes, respiratory system and skin 对眼睛、呼吸系统和皮肤有刺激性
  • R21/22 Harmful in contact with skin and if swallowed 皮肤接触和不慎吞咽有害
  • R10 Flammable 易燃
  • R24 Toxic in contact with skin 与皮肤接触有毒
  • R22 Harmful if swallowed 吞咽有害
Safety Statements
  • 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；
  • S27 Take off immediately all contaminated clothing 立即脱掉全部污染的衣服；
  • S20 When using do not eat or drink 使用时，不得进食，饮水；
  • S23 Do not breathe gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer) 不要吸入气体/烟雾/蒸汽/喷雾；
  • S45 In case of accident or if you feel unwell seek medical advice immediately (show the label where possible) 发生事故时或感觉不适时，立即求医（可能时出示标签）；
  • S36/37/39 Wear suitable protective clothing, gloves and eye/face protection 穿戴适当的防护服、手套和眼睛/面保护；
Packing GroupIII
Hazard Class3
Storage condition 2-8°C 
TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - rat
DOSE/DURATION           : 710 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   AIHAAP American Industrial Hygiene Association Journal.  (AIHA, 475 Wolf
   Ledges Pkwy., Akron, OH 44311)  V.19-    1958-  Volume(issue)/page/year:
   23,95,1962

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Administration onto the skin
SPECIES OBSERVED        : Rodent - rabbit
DOSE/DURATION           : 420 uL/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   AIHAAP American Industrial Hygiene Association Journal.  (AIHA, 475 Wolf
   Ledges Pkwy., Akron, OH 44311)  V.19-    1958-  Volume(issue)/page/year:
   23,95,1962

TYPE OF TEST            : LCLo - Lowest published lethal concentration
ROUTE OF EXPOSURE       : Inhalation
SPECIES OBSERVED        : Rodent - rat
DOSE/DURATION           : 63 ppm/4H
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   AIHAAP American Industrial Hygiene Association Journal.  (AIHA, 475 Wolf
   Ledges Pkwy., Akron, OH 44311)  V.19-    1958-  Volume(issue)/page/year:
   23,95,1962

其他信息

  • MOL 文件:1515-76-0.mol
  • 可燃性危险特性:可燃; 加热分解释放刺激烟雾
  • 储运特性:库房通风低温干燥
  • 毒性分级:中毒
  • 蒸气压:40 mm Hg ( 60 °C)
  • 1-乙酰氧基-1,3-丁二烯价格(试剂级):更新日期 产品编号 产品名称 包装 价格 2010/05/25 A12519 1-乙酰氧基-1,3-丁二烯, cis + trans, 90+%, stab. with 0.1% 4-tert-butylcatechol 1-Acetoxy-1,3-butadiene, cis + trans, 90+%, stab. with 0.1% 4-tert-butylcatechol 50g 5656元 2010/05/25 A12519 1-乙酰氧基-1,3-丁二烯, cis + trans, 90+%, stab. with 0.1% 4-tert-butylcatechol 1-Acetoxy-1,3-butadiene, cis + trans, 90+%, stab. with 0.1% 4-tert-butylcatechol 2g 325元 2010/05/25 A12519 1-乙酰氧基-1,3-丁二烯, cis + trans, 90+%, stab. with 0.1% 4-tert-butylcatechol 1-Acetoxy-1,3-butadiene, cis + trans, 90+%, stab. with 0.1% 4-tert-butylcatechol 10g 1302元
  • Sigma Aldrich:1515-76-0(sigmaaldrich)
  • 急性毒性:口服- 大鼠 LDL0: 710 毫克/ 公斤
  • 灭火剂:干粉、泡沫、砂土、二氧化碳, 雾状水
  • 类别:有毒物品
  • 刺激数据:皮肤-兔子 0.1 毫克/24小时 中度
  • Alfa Aesar:1-乙酰氧基-1,3-丁二烯,cis+trans,90+%,stab.with0.1%4-tert-butylcatechol 1-Acetoxy-1,3-butadiene, cis + trans, 90+%, stab. with 0.1% 4-tert-butylcatechol(1515-76-0)

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. Esters - Carbonyl Compounds
  6. C6 to C7 - Esters

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