4-ethoxy-3-(hydroxymethyl)benzaldehyde hydrate

• ChemBase编号: 310218
• 分子式: C10H14O4
• 平均质量: 198.21576
• 单一同位素质量: 198.08920893
• SMILES: c1(c(ccc(c1)C=O)OCC)CO.O
• Canonical SMILES: CCOc1ccc(cc1CO)C=O.O
• InChI: InChI=1S/C10H12O3.H2O/c1-2-13-10-4-3-8(6-11)5-9(10)7-12;/h3-6,12H,2,7H2,1H3;1H2
• InChIKey: XNQVXWSRAZLCME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethoxy-3-(hydroxymethyl)benzaldehyde hydrate
• IUPAC传统名: 4-ethoxy-3-(hydroxymethyl)benzaldehyde hydrate
• 别名: 4-ethoxy-3-(hydroxymethyl)benzaldehyde hydrate

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1175351
• LogD (pH = 7.4): 1.117535
• Log P: 1.1175351
• 摩尔折射率: 50.6697 cm^3
• 极化性: 19.040798 Å^3
• 极化表面积: 46.53 Å^2