ethyl (2E)-2-[(dimethylamino)methylidene]-3-oxobutanoate

• ChemBase编号: 41276
• 分子式: C9H15NO3
• 平均质量: 185.2203
• 单一同位素质量: 185.10519335
• SMILES: C(=C\N(C)C)(/C(=O)OCC)\C(=O)C
• Canonical SMILES: CCOC(=O)/C(=C/N(C)C)/C(=O)C
• InChI: InChI=1S/C9H15NO3/c1-5-13-9(12)8(7(2)11)6-10(3)4/h6H,5H2,1-4H3/b8-6+
• InChIKey: LQSOVGAUOHMPLK-SOFGYWHQSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (2E)-2-[(dimethylamino)methylidene]-3-oxobutanoate; ethyl 2-[(dimethylamino)methylidene]-3-oxobutanoate
• IUPAC传统名: ethyl (2E)-2-[(dimethylamino)methylidene]-3-oxobutanoate; ethyl 2-[(dimethylamino)methylidene]-3-oxobutanoate
• 别名: 2-[(Dimethylamino)methylene]-3-oxo-butanoic Acid Ethyl Ester; 2-Acetyl-3-dimethylaminoacrylic Acid Ethyl Ester; Ethyl 2-Acetyl-3-dimethylaminoacrylate; Ethyl 2-Dimethylaminomethylene-3-oxobutanoate; Ethyl 2-Dimethylaminomethylene-3-oxobutanoate; ethyl 2-[(dimethylamino)methylidene]-3-oxobutanoate; Ethyl 2-acetyl-3-(dimethylamino)acrylate; Ethyl 2-acetyl-3-(dimethylamino)acrylate; Ethyl 2-[(dimethylamino)methylene]-3-oxobutanoate; Ethyl 2-[(dimethylamino)methylidene]-3-oxobutanoate; Ethyl 2-[(dimethylamino)methylene]acetoacetate

登记号

• CAS号: 51145-57-4
• MDL号: MFCD00087563; MFCD01313869
• PubChem SID: 162046039
• PubChem CID: 2763877

理论计算性质

• Acid pKa: 18.50842
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7738862
• LogD (pH = 7.4): 0.7738862
• Log P: 0.7738862
• 摩尔折射率: 50.139 cm^3
• 极化性: 19.068943 Å^3
• 极化表面积: 46.61 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

• 溶解度: Ethyl Acetate; Methanol
• 外观: Yellow Oil
• 沸点: 128 °C @ 0.2mm Hg; 128°C/0.2mm
• 疏水性(logP): 0.926

安全信息

• 保存条件: Refrigerator
• 保存注意事项: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%; 95%; 95+%

详细说明

Apollo Scientific Ltd - OR23897

Mixture of cis/trans isomers