2-(adamantan-1-yl)-4-methylphenol

• ChemBase ID: 58442
• Molecular Formular: C17H22O
• Molecular Mass: 242.35598
• Monoisotopic Mass: 242.16706532
• SMILES: C1C2CC3CC1(CC(C2)C3)c1cc(ccc1O)C
• Canonical SMILES: Oc1ccc(cc1C12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C17H22O/c1-11-2-3-16(18)15(4-11)17-8-12-5-13(9-17)7-14(6-12)10-17/h2-4,12-14,18H,5-10H2,1H3
• InChIKey: XHLJIHBDAJFXBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-1-yl)-4-methylphenol
• IUPAC Traditional name: 2-(adamantan-1-yl)-4-methylphenol
• Synonyms: 2-(1-Adamantyl)-4-methylphenol

Database IDs

• CAS Number: 41031-50-9
• MDL Number: MFCD00168147
• PubChem SID: 162063205
• PubChem CID: 617992

CALCULATED PROPERTIES

• Acid pKa: 10.929992
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.531742
• LogD (pH = 7.4): 4.531616
• Log P: 4.5317435
• Molar Refractivity: 73.7882 cm^3
• Polarizability: 28.867437 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false