2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol

• ChemBase编号: 109361
• 分子式: C26H38O2
• 平均质量: 382.57872
• 单一同位素质量: 382.28718046
• SMILES: CCCC(c1cc(c(O)cc1C)C(C)(C)C)c1c(C)cc(O)c(c1)C(C)(C)C
• Canonical SMILES: CCCC(c1cc(c(cc1C)O)C(C)(C)C)c1cc(c(cc1C)O)C(C)(C)C
• InChI: InChI=1S/C26H38O2/c1-10-11-18(19-14-21(25(4,5)6)23(27)12-16(19)2)20-15-22(26(7,8)9)24(28)13-17(20)3/h12-15,18,27-28H,10-11H2,1-9H3
• InChIKey: PFANXOISJYKQRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol
• IUPAC传统名: santowhite powder
• 别名: 4,4'-BUTYLIDENEBIS-6-tert-BUTYL-m-CRESOL

登记号

• CAS号: 85-60-9
• PubChem SID: 162096273
• PubChem CID: 6815

理论计算性质

• Acid pKa: 10.508024
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 8.751017
• LogD (pH = 7.4): 8.750684
• Log P: 8.751021
• 摩尔折射率: 120.9218 cm^3
• 极化性: 46.573452 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

详细说明

MP Biomedicals - 05210780

MP Biomedicals Rare Chemical collection