4-(4-hydroxybenzoyl)phenyl 2,2-dimethylpropanoate

• ChemBase编号: 171408
• 分子式: C18H18O4
• 平均质量: 298.33312
• 单一同位素质量: 298.12050906
• SMILES: c1cc(ccc1C(=O)c1ccc(cc1)OC(=O)C(C)(C)C)O
• Canonical SMILES: Oc1ccc(cc1)C(=O)c1ccc(cc1)OC(=O)C(C)(C)C
• InChI: InChI=1S/C18H18O4/c1-18(2,3)17(21)22-15-10-6-13(7-11-15)16(20)12-4-8-14(19)9-5-12/h4-11,19H,1-3H3
• InChIKey: KSBBNJZVDXSJKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-hydroxybenzoyl)phenyl 2,2-dimethylpropanoate
• IUPAC传统名: 4-(4-hydroxybenzoyl)phenyl 2,2-dimethylpropanoate
• 别名: 2,2-Dimethyl-propanoic Acid 4-(4-Hydroxybenzoyl)phenyl Ester; 4-Hydroxy-4'-(trimethylacetoxy)benzophenone

登记号

• CAS号: 114031-67-3
• PubChem SID: 164227318
• PubChem CID: 4155991

理论计算性质

• Acid pKa: 7.8493743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.533905
• LogD (pH = 7.4): 4.4047966
• Log P: 4.535831
• 摩尔折射率: 83.4492 cm^3
• 极化性: 32.527664 Å^3
• 极化表面积: 63.6 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; Methanol
• 外观: White Pellets
• 熔点: 182-184°C

安全信息

• 保存条件: -20°C Freezer