(2H5)ethyl 2-(2H5)ethoxy-4-methylbenzoate

• ChemBase编号: 168563
• 分子式: C12H16O3
• 平均质量: 208.25364
• 单一同位素质量: 208.10994437
• SMILES: c1c(cc(c(c1)C(=O)OCC)OCC)C
• Canonical SMILES: CCOC(=O)c1ccc(cc1OCC)C
• InChI: InChI=1S/C12H16O3/c1-4-14-11-8-9(3)6-7-10(11)12(13)15-5-2/h6-8H,4-5H2,1-3H3
• InChIKey: PQLJVFJXXWBUPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (^2H₅)ethyl 2-(^2H₅)ethoxy-4-methylbenzoate
• IUPAC传统名: (^2H₅)ethyl 2-(^2H₅)ethoxy-4-methylbenzoate
• 别名: 2-Ethoxy-4-methyl-benzoic Acid Ethyl Ester-d10; Ethyl 2-Ethoxy-4-methylbenzoate-d10

登记号

• PubChem SID: 162262695
• PubChem CID: 71316584

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0460887
• LogD (pH = 7.4): 3.0460887
• Log P: 3.0460887
• 摩尔折射率: 59.0849 cm^3
• 极化性: 22.714855 Å^3
• 极化表面积: 35.53 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: Dichloromethane; Ethyl Acetate
• 外观: Colourless Oil