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

• ChemBase ID: 302330
• Molecular Formular: C29H40O2
• Molecular Mass: 420.6267
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

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

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 9.191603
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 9.314736
• LogD (pH = 7.4): 9.3079
• Log P: 9.314825
• Molar Refractivity: 131.1728 cm^3
• Polarizability: 50.63702 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 130-135°C

Safety Information

• RTECS: SM0400000
• TSCA Listed: 是

Product Information

• Purity: 94%