2-acetyl-5-methylphenyl 2-(propan-2-yloxy)benzoate

• ChemBase编号: 120255
• 分子式: C19H20O4
• 平均质量: 312.3597
• 单一同位素质量: 312.13615912
• SMILES: C(=O)(c1c(OC(C)C)cccc1)Oc1c(ccc(c1)C)C(=O)C
• Canonical SMILES: CC(Oc1ccccc1C(=O)Oc1cc(C)ccc1C(=O)C)C
• InChI: InChI=1S/C19H20O4/c1-12(2)22-17-8-6-5-7-16(17)19(21)23-18-11-13(3)9-10-15(18)14(4)20/h5-12H,1-4H3
• InChIKey: OEIBFNGXBJQCRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-5-methylphenyl 2-(propan-2-yloxy)benzoate
• IUPAC传统名: 2-acetyl-5-methylphenyl 2-isopropoxybenzoate
• 别名: 2-acetyl-5-methylphenyl 2-isopropoxybenzoate

登记号

• PubChem SID: 162214608
• PubChem CID: 50889271

理论计算性质

• Acid pKa: 15.589462
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3214617
• LogD (pH = 7.4): 4.3214617
• Log P: 4.3214617
• 摩尔折射率: 88.9355 cm^3
• 极化性: 34.179882 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

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds