1,3-diethyl 2-(2H9)butylpropanedioate

• ChemBase编号: 167318
• 分子式: C11H20O4
• 平均质量: 216.2741
• 单一同位素质量: 216.13615912
• SMILES: C(C(=O)OCC)(CCCC)C(=O)OCC
• Canonical SMILES: CCCCC(C(=O)OCC)C(=O)OCC
• InChI: InChI=1S/C11H20O4/c1-4-7-8-9(10(12)14-5-2)11(13)15-6-3/h9H,4-8H2,1-3H3
• InChIKey: RPNFNBGRHCUORR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-diethyl 2-(^2H₉)butylpropanedioate
• IUPAC传统名: 1,3-diethyl 2-(^2H₉)butylpropanedioate
• 别名: Butyl-malonic Acid Diethyl Ester-d9; Butyl-propanedioic Acid Diethyl Ester-d9; Butylpropanedioic Acid Diethyl Ester-d9; NSC 4565-d9; Diethyl 2-n-Butylmalonate-d9

登记号

• CAS号: 1189865-34-6
• PubChem SID: 162261451
• PubChem CID: 45038999

理论计算性质

• Acid pKa: 13.480827
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5509791
• LogD (pH = 7.4): 2.5509787
• Log P: 2.5509791
• 摩尔折射率: 56.4007 cm^3
• 极化性: 22.553574 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetone; Chloroform; DMSO; Ethyl Acetate; Methanol
• 外观: Liquid
• 熔点: 130-135°C