4-(2,2-dimethylpropyl)phenol

• ChemBase ID: 812691
• Molecular Formular: C11H16O
• Molecular Mass: 164.24414
• Monoisotopic Mass: 164.12011513
• SMILES: c1(ccc(cc1)CC(C)(C)C)O
• Canonical SMILES: CC(Cc1ccc(cc1)O)(C)C
• InChI: InChI=1S/C11H16O/c1-11(2,3)8-9-4-6-10(12)7-5-9/h4-7,12H,8H2,1-3H3
• InChIKey: ICTHGQKQYABWMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,2-dimethylpropyl)phenol
• IUPAC Traditional name: 4-(2,2-dimethylpropyl)phenol
• Synonyms: 4-(2,2-DIMETHYLPROPYL)-PHENOL

Database IDs

• CAS Number: 2316-92-9

CALCULATED PROPERTIES

• Acid pKa: 10.285473
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6592984
• LogD (pH = 7.4): 3.6587436
• Log P: 3.6593053
• Molar Refractivity: 51.3058 cm^3
• Polarizability: 20.087507 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%