4-tert-butyl-2,6-bis(hydroxymethyl)phenol

• ChemBase ID: 60174
• Molecular Formular: C12H18O3
• Molecular Mass: 210.26952
• Monoisotopic Mass: 210.12559444
• SMILES: c1(cc(cc(c1O)CO)C(C)(C)C)CO
• Canonical SMILES: OCc1cc(cc(c1O)CO)C(C)(C)C
• InChI: InChI=1S/C12H18O3/c1-12(2,3)10-4-8(6-13)11(15)9(5-10)7-14/h4-5,13-15H,6-7H2,1-3H3
• InChIKey: SIBBGGADHQDMHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-2,6-bis(hydroxymethyl)phenol
• IUPAC Traditional name: 4-tert-butyl-2,6-bis(hydroxymethyl)phenol
• Synonyms: 4-tert-Butyl-2,6-bis(hydroxymethyl)phenol

Database IDs

• MDL Number: MFCD00455647
• PubChem SID: 162025915
• PubChem CID: 150981

CALCULATED PROPERTIES

• Acid pKa: 10.547404
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.6800333
• LogD (pH = 7.4): 1.67973
• Log P: 1.6800373
• Molar Refractivity: 60.3366 cm^3
• Polarizability: 23.128231 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false