2-{[2-hydroxy-5-methyl-3-(1-methylcyclohexyl)phenyl]methyl}-4-methyl-6-(1-methylcyclohexyl)phenol

• ChemBase编号: 302330
• 分子式: C29H40O2
• 平均质量: 420.6267
• 单一同位素质量: 420.30283052
• SMILES: Cc1cc(c(c(c1)C1(CCCCC1)C)O)Cc1cc(cc(c1O)C1(CCCCC1)C)C
• Canonical SMILES: Cc1cc(Cc2cc(C)cc(c2O)C2(C)CCCCC2)c(c(c1)C1(C)CCCCC1)O
• InChI: InChI=1S/C29H40O2/c1-20-15-22(26(30)24(17-20)28(3)11-7-5-8-12-28)19-23-16-21(2)18-25(27(23)31)29(4)13-9-6-10-14-29/h15-18,30-31H,5-14,19H2,1-4H3
• InChIKey: PHXLONCQBNATSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-hydroxy-5-methyl-3-(1-methylcyclohexyl)phenyl]methyl}-4-methyl-6-(1-methylcyclohexyl)phenol
• IUPAC传统名: 2-{[2-hydroxy-5-methyl-3-(1-methylcyclohexyl)phenyl]methyl}-4-methyl-6-(1-methylcyclohexyl)phenol
• 别名: 双[2-羟基-5-甲基-3-(1-甲基环己基)苯基]甲烷; 2,2'-Methylenebis[6-(1-methylcyclohexyl)-p-cresol]; Bis[2-hydroxy-5-methyl-3-(1-methylcyclohexyl)phenyl]methane

登记号

• CAS号: 77-62-3
• EC号: 201-044-5
• MDL号: MFCD00151797
• Beilstein号: 2313064

理论计算性质

• Acid pKa: 9.191603
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 9.314736
• LogD (pH = 7.4): 9.3079
• Log P: 9.314825
• 摩尔折射率: 131.1728 cm^3
• 极化性: 50.63702 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 130-135°C

安全信息

• RTECS编号: SM0400000
• TSCA收录: 是

产品相关信息

• 纯度: 94%