[3,4,5-tris(2H3)methoxyphenyl]methanol

• ChemBase编号: 179174
• 分子式: C10H14O4
• 平均质量: 198.21576
• 单一同位素质量: 198.08920893
• SMILES: c1(c(c(cc(c1)CO)OC)OC)OC
• Canonical SMILES: COc1cc(CO)cc(c1OC)OC
• InChI: InChI=1S/C10H14O4/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-5,11H,6H2,1-3H3
• InChIKey: QPHLRCUCFDXGLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3,4,5-tris(^2H₃)methoxyphenyl]methanol
• IUPAC传统名: [3,4,5-tris(^2H₃)methoxyphenyl]methanol
• 别名: 3,4,5-Trimethoxybenzenemethanol-d9; 3,4,5-Trimethoxyphenylmethanol-d9; 3,4,5-Trimethoxybenzyl-d9 Alcohol

登记号

• CAS号: 1219805-74-9
• PubChem SID: 164235084
• PubChem CID: 71752804

理论计算性质

• Acid pKa: 14.882526
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.73288226
• LogD (pH = 7.4): 0.73288226
• Log P: 0.73288226
• 摩尔折射率: 52.2635 cm^3
• 极化性: 20.367468 Å^3
• 极化表面积: 47.92 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: Chloroform; Dichloromethane; Ethanol; Ethyl Acetate
• 外观: Yellow Oil

详细说明

Toronto Research Chemicals - T795632

Present in the leaves of Acer truncatum.

参考文献

• Dong, L. et al.: Chem. Biodiversity 3, 791 (2006)