4-[(4-hydroxy-2,3,5-trimethylphenyl)(2-hydroxyphenyl)methyl]-2,3,6-trimethylphenol

• ChemBase编号: 293123
• 分子式: C25H28O3
• 平均质量: 376.48802
• 单一同位素质量: 376.20384476
• SMILES: Oc1ccccc1C(c1cc(C)c(O)c(C)c1C)c1cc(C)c(O)c(C)c1C
• Canonical SMILES: Oc1ccccc1C(c1cc(C)c(c(c1C)C)O)c1cc(C)c(c(c1C)C)O
• InChI: InChI=1S/C25H28O3/c1-13-11-20(15(3)17(5)24(13)27)23(19-9-7-8-10-22(19)26)21-12-14(2)25(28)18(6)16(21)4/h7-12,23,26-28H,1-6H3
• InChIKey: CLAQXRONBVEWMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-hydroxy-2,3,5-trimethylphenyl)(2-hydroxyphenyl)methyl]-2,3,6-trimethylphenol
• IUPAC传统名: 4-[(4-hydroxy-2,3,5-trimethylphenyl)(2-hydroxyphenyl)methyl]-2,3,6-trimethylphenol
• 别名: 4,4'-((2-Hydroxyphenyl)methylene)bis(2,3,6-trimethylphenol)

登记号

• CAS号: 184355-68-8
• MDL号: MFCD08276381
• PubChem SID: 180678654
• PubChem CID: 21896274

理论计算性质

• Acid pKa: 9.962151
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 7.65568
• LogD (pH = 7.4): 7.6545124
• Log P: 7.6556954
• 摩尔折射率: 116.6287 cm^3
• 极化性: 43.69371 Å^3
• 极化表面积: 60.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 95+%