1,2-bis(4-tert-butylphenyl)-2-hydroxyethan-1-one

• ChemBase ID: 256618
• Molecular Formular: C22H28O2
• Molecular Mass: 324.45652
• Monoisotopic Mass: 324.20893014
• SMILES: C(=O)(C(c1ccc(C(C)(C)C)cc1)O)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: OC(C(=O)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C22H28O2/c1-21(2,3)17-11-7-15(8-12-17)19(23)20(24)16-9-13-18(14-10-16)22(4,5)6/h7-14,19,23H,1-6H3
• InChIKey: RPEDYDVPZFYPOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-bis(4-tert-butylphenyl)-2-hydroxyethan-1-one
• IUPAC Traditional name: 1,2-bis(4-tert-butylphenyl)-2-hydroxyethanone
• Synonyms: 1,2-bis(4-tert-butylphenyl)-2-hydroxyethanone

Database IDs

• MDL Number: MFCD00055453
• PubChem SID: 164312528
• PubChem CID: 2846914

CALCULATED PROPERTIES

• Acid pKa: 12.648761
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.740187
• LogD (pH = 7.4): 5.740185
• Log P: 5.740187
• Molar Refractivity: 99.8527 cm^3
• Polarizability: 38.882126 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.031

Product Information

• Purity: 95%