ethyl 3-oxo-3-phenylpropanoate

• ChemBase编号: 38197
• 分子式: C11H12O3
• 平均质量: 192.21118
• 单一同位素质量: 192.07864424
• SMILES: c1ccc(cc1)C(=O)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(=O)c1ccccc1
• InChI: InChI=1S/C11H12O3/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
• InChIKey: GKKZMYDNDDMXSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-oxo-3-phenylpropanoate
• IUPAC传统名: ethyl benzoylacetate
• 别名: 3-氧代苯丙酸乙酯; 苄酸乙酸乙酯; 苯甲酰乙酸乙酯; Ethyl 3-oxo-3-phenylpropanoate; Ethyl benzoylacetate; Benzoylacetic acid ethyl ester; Ethyl 3-oxo-3-phenylpropionate; Ethyl benzoylacetate; ETHYL BENZOYLACETATE

登记号

• CAS号: 94-02-0
• EC号: 202-295-3
• MDL号: MFCD00009196
• Beilstein号: 389944
• 默克索引号: 143767
• PubChem SID: 24856975; 24847926; 24847933; 161001504; 24901063
• PubChem CID: 7170
• FEMA编号: 2423
• 欧洲委员会编号: 627
• Flavis Number: 9.476

理论计算性质

• Acid pKa: 10.841488
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9258218
• LogD (pH = 7.4): 1.9256668
• Log P: 1.9258238
• 摩尔折射率: 52.3226 cm^3
• 极化性: 20.355774 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 265-270 °C(lit.); 265-270°C; 266-270°C
• 闪点: 140 °C; 140°C; 140°C(284°F); 284 °F
• 密度: 1.11; 1.11 g/mL at 25 °C(lit.); 1.113
• 折射率: 1.5290; n20/D 1.52(lit.); n20/D 1.520-1.540; n20/D 1.531
• 蒸汽密度: 6.6 (vs air)
• 感官: wine-like

安全信息

• 保存注意事项: IRRITANT; Irritant/Light Sensitive/Store under Argon; Light Sensitive
• RTECS编号: AF4878000
• 德国WGK号: 2
• TSCA收录: false; 是
• 个人保护装置: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

产品相关信息

• 纯度: ≥90%; ≥91.0% (GC); ≥95% (HPLC); ≥97.0% (HPLC); ≥98% (GC); 90%; 95%; 96%
• 级别: Lonza quality; technical; technical grade
• 品质说明: redist.
• 线性分子式: C6H5COCH2COOC2H5

详细说明

MP Biomedicals - 05209675

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 12980

包装
100 mL in glass bottle

Sigma Aldrich - 281492

包装
5, 100, 500 mL in glass bottle

Sigma Aldrich - 690082

包装
1 kg in glass bottle
25 kg in comp drum

Sigma Aldrich - 12990

包装
100, 500 mL in glass bottle

Sigma Aldrich - 689963

包装
1 kg in glass bottle
25 kg in comp drum

参考文献

• Has been used in a one-pot synthesis of ɑ-substituted acrylic esters: Synth. Commun., 18, 1213 (1988):
  
• Compare also Ethyl acetoacetate, A12544.