ethyl 2-[(2,2-dimethylpropanoyl)oxy]benzoate

• ChemBase编号: 163135
• 分子式: C14H18O4
• 平均质量: 250.29032
• 单一同位素质量: 250.12050906
• SMILES: c1ccc(c(c1)C(=O)OCC)OC(=O)C(C)(C)C
• Canonical SMILES: CCOC(=O)c1ccccc1OC(=O)C(C)(C)C
• InChI: InChI=1S/C14H18O4/c1-5-17-12(15)10-8-6-7-9-11(10)18-13(16)14(2,3)4/h6-9H,5H2,1-4H3
• InChIKey: GVCRFPHVGIWUIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(2,2-dimethylpropanoyl)oxy]benzoate
• IUPAC传统名: ethyl 2-[(2,2-dimethylpropanoyl)oxy]benzoate
• 别名: 2-(2,2-Dimethyl-1-oxopropoxy)benzoic Acid Ethyl Ester; 2-O-tert-Butoxycarbonyl-benzoic Acid Ethyl Ester

登记号

• CAS号: 125305-20-6
• PubChem SID: 162257270
• PubChem CID: 71314327

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.740328
• LogD (pH = 7.4): 3.740328
• Log P: 3.740328
• 摩尔折射率: 67.6667 cm^3
• 极化性: 26.551447 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true