5-formyl-2-methoxyphenyl acetate

• ChemBase编号: 159336
• 分子式: C10H10O4
• 平均质量: 194.184
• 单一同位素质量: 194.0579088
• SMILES: c1cc(cc(c1OC)OC(=O)C)C=O
• Canonical SMILES: COc1ccc(cc1OC(=O)C)C=O
• InChI: InChI=1S/C10H10O4/c1-7(12)14-10-5-8(6-11)3-4-9(10)13-2/h3-6H,1-2H3
• InChIKey: ZVPGTXJXZIXWGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-formyl-2-methoxyphenyl acetate
• IUPAC传统名: 5-formyl-2-methoxyphenyl acetate
• 别名: 5-formyl-2-methoxyphenyl acetate; 3-(Acetyloxy)-4-methoxy-benzaldehyde; 3-Hydroxy-p-anisaldehyde Acetate; 3-Acetoxy-4-methoxybenzaldehyde; 5-Formyl-2-methoxyphenyl Acetate; O-Acetyl Isovanillin

登记号

• CAS号: 881-57-2
• MDL号: MFCD00266441
• PubChem SID: 162253471
• PubChem CID: 4099572

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1353378
• LogD (pH = 7.4): 1.1353378
• Log P: 1.1353378
• 摩尔折射率: 50.2376 cm^3
• 极化性: 19.207664 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane
• 外观: Light Yellow Solid