Ethyl Acetoacetate 乙酰乙酸乙酯

CAS 141-97-9 MFCD00009199

化学结构图

141-97-9
SMILES: CCOC(=O)CC(C)=O

化学属性

Mol. FormulaC6H10O3
Mol. Weight130.14
Density1.029
Boiling Point181 °C at 760 mmHg
Melting Point-43 °C
Refractive index1.4180 to 1.4210
Flash Point85°C
TSCAYes
Autoignition Point580 °F
Vapor Density4.48 (vs air)
Vapor Pressure1 mmHg ( 28.5 °C)
Solubility116 G/L (20 ºC)
Stability对湿度敏感
pH:A

别名和识别编码

Chemical NameEthyl Acetoacetate
Synonym Ethyl acetoacetate {LY} Ethyl acetoacetate {} {LY} Ethyl acetoacetate {} {} {LY} Ethyl acetoacetate {} {} {} {LY} Ethyl acetoacetate {} {} {} {} {LY} Ethyl acetoacetate {} {} {} {} {} {LY} Ethyl acetoacetate {} {} {} {} {} {} {LY} Ethyl acetoacetate {} {} {} {} {} {} {} {LY} Ethyl acetoacetate {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Ethyl acetoacetate {} {} {} {} {} {} {} {} {} {LY} Ethyl acetoacetate {} {} {} {} {} {} {} {} {} {} {LY} Ethyl acetoacetate {} {} {} {} {} {} {} {} {} {} {} {LY} Ethyl acetoacetate {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Ethyl acetoacetate {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Ethyl acetoacetate {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Ethyl acetoacetate {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Ethyl acetoacetate {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Ethyl
CAS Number141-97-9
EC Number205-516-1
Beilstein Registry Number385838
MDL NumberMFCD00009199
PubChem Substance ID8868
Reaxys-RN385838
Merck Number3758
Chemical Name Translation乙酰乙酸乙酯
Wiswesser Line Notation2OV1V1
LabNetwork Molecule IDLN00193300
InChIInChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3
Canonical SMILESCC(CC(OCC)=O)=O
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分类

  • {SNA} Analytical Reagents for General Use, Building Blocks, C6 to C7, Carbonyl Compounds, Chemical Synthesis, E-H, Puriss p.a., Esters, Organic Building Blocks, Puriss p.a., 分析/色谱, 分析试剂
  • {SNA} Alphabetical L
  • {SNA} Analytical Reagents, Analytical Reagents for General Use, Analytical/Chromatography, Building Blocks, C6 to C7, Carbonyl Compounds, Chemical Synthesis, E-H, Puriss p.a., Esters, Organic Building Blocks, Puriss p.a.
  • {uni_hamburg} no charge; ester; ketone; 1fragment
  • {SNA} Alphabetical Listings,
  • {SNA} Building Blocks, C6 to C7, Carbonyl Compounds,
  • {SNA} Building Blo
  • {SNA}

产品应用

  • 溶剂。有机合成。检定铊。测定氧化钙、氢氧化钙和铜。测定高铁的络合指示剂。气相色谱固定液(最高使用混度50℃,溶剂为丙酮),分离分析低级烃异构物,分离正、异-1-丁烯和顺、反-2-丁烯。

相关文献及参考

  • Merck: 14,3758
  • Many techniques have been devised for the decarboalkoxylation of substituted ß-ketoesters (compare Diethyl­ malonate, A15468); for reviews, see: Synthesis, 805, 893 (1982). Enolisable ß-keto esters can be decarboalkoxylated by heating in toluene in the presence of a catalytic amount of DMAP. Other bases are ineffective: J. Org. Chem., 54, 3474 (1989).
  • Merck: 14,3758 Beilstein:3(4)1528
  • Under the conditions of the classical acetoacetic ester route to methyl ketones [see, e.g.: Org. Synth. Coll., 1, 248, 351 (1941)], varying amounts of O-alkylation occur. Regioselective C-alkylation can be obtained by phase-transfer procedures: J. Org. Chem., 39, 3271 (1974). For improved alkylation using TBAB, see: Org. Prep. Proced. Int., 26, 469 (1994).
  • Short: II/27B
  • For use in diazo transfer reactions, see 4-Acetamidobenzenesulfonyl­ azide, L15916.

安全信息

GHS Symbol
WGK Germany1
Hazard Codes
Hazard statements
  • H319 Causes serious eye irritation 严重刺激眼睛
  • H227 Combustible liquid 可燃液体
Personal Protective Equipment Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
RTECSAK5250000
Precautionary statements
  • 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
  • P264 Wash hands thoroughly after handling. 处理后要彻底洗净双手。
  • P501 Dispose of contents/container to..… 处理内容物/容器.....
  • 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。
  • 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。
  • P370+P378
  • P305+P351+P338
  • P305+P351+P338+P337+P313
Signal word
Risk Statements
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;
  • S24/25 Avoid contact with skin and eyes 避免皮肤和眼睛接触;
UN Number
Packing GroupIII
Hazard Class3.2
Storage condition 2-8°C {LY} 2-8°C {} {LY} 2-8°C {} {} {LY} 2-8°C {} {} {} {LY} 2-8°C {} {} {} {} {LY} 2-8°C {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {
TYPE OF TEST            : LD - Lethal dose
ROUTE OF EXPOSURE       : Administration onto the skin
SPECIES OBSERVED        : Rodent - rabbit
DOSE/DURATION           : >20 mL/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   UCDS** Union Carbide Data Sheet.  (Union Carbide Corp., 39 Old Ridgebury
   Rd., Danbury, CT 06817)  Volume(issue)/page/year: 3/12/1969

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 5105 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   JPMSAE Journal of Pharmaceutical Sciences.  (American Pharmaceutical Assoc.,
   2215 Constitution Ave., NW, Washington, DC 20037)  V.50-    1961-
   Volume(issue)/page/year: 60,1810,1971

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - rat
DOSE/DURATION           : 3980 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   JIHTAB Journal of Industrial Hygiene and Toxicology.  (Cambridge, MA)
   V.18-31, 1936-49.  For publisher information, see AEHLAU.
   Volume(issue)/page/year: 31,60,1949

TYPE OF TEST            : DNA repair
TEST SYSTEM             : Bacteria - Bacillus subtilis
DOSE/DURATION           : 21 mg/disc
REFERENCE :
   OIGZDE Osaka-shi Igakkai Zasshi.  Journal of Osaka City Medical Association.
    (Osaka-shi Igakkai, c/o Osaka-shiritsu Daigaku Igakubu, 1-4-54 Asahi-cho,
   Abeno-ku, Osaka, 545, Japan) V.24-    1975- Volume(issue)/page/year:
   34,267,1985

TYPE OF TEST            : Mutation in microorganisms
TEST SYSTEM             : Bacteria - Escherichia coli
DOSE/DURATION           : 200 ug/plate
REFERENCE :
   OIGZDE Osaka-shi Igakkai Zasshi.  Journal of Osaka City Medical Association.
    (Osaka-shi Igakkai, c/o Osaka-shiritsu Daigaku Igakubu, 1-4-54 Asahi-cho,
   Abeno-ku, Osaka, 545, Japan) V.24-    1975- Volume(issue)/page/year:
   34,267,1985

其他信息

  • 图谱信息:乙酰乙酸乙酯(141-97-9)红外图谱(IR1) 乙酰乙酸乙酯(141-97-9)Raman光谱 乙酰乙酸乙酯(141-97-9)质谱(MS) 乙酰乙酸乙酯(141-97-9)红外图谱(IR2) 乙酰乙酸乙酯(141-97-9)核磁图( 1 HNMR) 乙酰乙酸乙酯(141-97-9)核磁图( 13 CNMR)

系列性分类