1,3-diethyl 2-[6-(4-chlorophenoxy)hexyl]propanedioate

• ChemBase编号: 167329
• 分子式: C19H27ClO5
• 平均质量: 370.86768
• 单一同位素质量: 370.15470164
• SMILES: c1c(ccc(c1)OCCCCCCC(C(=O)OCC)C(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)CCCCCCOc1ccc(cc1)Cl
• InChI: InChI=1S/C19H27ClO5/c1-3-23-18(21)17(19(22)24-4-2)9-7-5-6-8-14-25-16-12-10-15(20)11-13-16/h10-13,17H,3-9,14H2,1-2H3
• InChIKey: KLEJRMKADGWXMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-diethyl 2-[6-(4-chlorophenoxy)hexyl]propanedioate
• IUPAC传统名: 1,3-diethyl 2-[6-(4-chlorophenoxy)hexyl]propanedioate
• 别名: 2-[6-(4-Chlorophenoxy)hexyl]propanedioic Acid 1,3-Diethyl Ester; Diethyl [6-(4-Chlorophenoxy)hexyl]malonate; Diethyl-6-(4-chlorophenoxy) Hexylmalonate

登记号

• CAS号: 82258-39-7
• PubChem SID: 162261462
• PubChem CID: 3527120

理论计算性质

• Acid pKa: 14.255714
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.941634
• LogD (pH = 7.4): 4.941634
• Log P: 4.941634
• 摩尔折射率: 96.5961 cm^3
• 极化性: 38.370293 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate
• 外观: Brown Liquid