1,3-dimethyl 2-(3-ethyl-3-methylpentyl)propanedioate

• ChemBase编号: 296289
• 分子式: C13H24O4
• 平均质量: 244.32726
• 单一同位素质量: 244.16745925
• SMILES: CCC(C)(CC)CCC(C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)C(C(=O)OC)CCC(CC)(CC)C
• InChI: InChI=1S/C13H24O4/c1-6-13(3,7-2)9-8-10(11(14)16-4)12(15)17-5/h10H,6-9H2,1-5H3
• InChIKey: AIUDWMLXCFRVDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl 2-(3-ethyl-3-methylpentyl)propanedioate
• IUPAC传统名: 1,3-dimethyl 2-(3-ethyl-3-methylpentyl)propanedioate
• 别名: (3,3-二乙丁基)丙二酸二甲酯; (3,3-Diethylbutyl)malonic acid dimethyl ester; Dimethyl (3-ethyl-3-methylpentyl)malonate; Dimethyl (3,3-diethylbutyl)malonate

登记号

• CAS号: 73049-73-7
• MDL号: MFCD08436115
• PubChem SID: 180681820
• PubChem CID: 42552953

理论计算性质

• Acid pKa: 14.19801
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3135667
• LogD (pH = 7.4): 3.3135667
• Log P: 3.3135667
• 摩尔折射率: 65.1292 cm^3
• 极化性: 26.221226 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

• 折射率: 1.4308

安全信息

• TSCA收录: 是

产品相关信息

• 纯度: 97%