1,3-diethyl 2-methyl-2-propylpropanedioate

• ChemBase编号: 167353
• 分子式: C11H20O4
• 平均质量: 216.2741
• 单一同位素质量: 216.13615912
• SMILES: CCCC(C)(C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCCC(C(=O)OCC)(C(=O)OCC)C
• InChI: InChI=1S/C11H20O4/c1-5-8-11(4,9(12)14-6-2)10(13)15-7-3/h5-8H2,1-4H3
• InChIKey: DTHLCPJSRSNVLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-diethyl 2-methyl-2-propylpropanedioate
• IUPAC传统名: 1,3-diethyl 2-methyl-2-propylpropanedioate
• 别名: Methylpropyl-malonic Acid Diethyl Ester; Diethyl Methylpropylmalonate; Diethyl 2-Methyl-2-propylmalonate

登记号

• CAS号: 55898-43-6
• PubChem SID: 162261486
• PubChem CID: 41654

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6624246
• LogD (pH = 7.4): 2.6624246
• Log P: 2.6624246
• 摩尔折射率: 56.3007 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: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Colourless Oil