4-[2-(4-hydroxyphenyl)butan-2-yl]phenol

• ChemBase ID: 58791
• Molecular Formular: C16H18O2
• Molecular Mass: 242.31292
• Monoisotopic Mass: 242.13067982
• SMILES: c1(ccc(cc1)C(c1ccc(cc1)O)(C)CC)O
• Canonical SMILES: CCC(c1ccc(cc1)O)(c1ccc(cc1)O)C
• InChI: InChI=1S/C16H18O2/c1-3-16(2,12-4-8-14(17)9-5-12)13-6-10-15(18)11-7-13/h4-11,17-18H,3H2,1-2H3
• InChIKey: HTVITOHKHWFJKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-hydroxyphenyl)butan-2-yl]phenol
• IUPAC Traditional name: bisphenol B
• Synonyms: 4,4'-Butane-2,2-diyldiphenol; p,p'-sec-BUTYLIDENEDIPHENOL; 4,4'-(Butane-2,2-diyl)diphenol

Database IDs

• CAS Number: 77-40-7
• MDL Number: MFCD00020179
• PubChem SID: 162063554
• PubChem CID: 66166

CALCULATED PROPERTIES

• Acid pKa: 9.770316
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.489521
• LogD (pH = 7.4): 4.487705
• Log P: 4.489544
• Molar Refractivity: 83.8761 cm^3
• Polarizability: 28.433905 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%