2-(3-hydroxy-3-methylbutyl)phenol

• ChemBase ID: 82689
• Molecular Formular: C11H16O2
• Molecular Mass: 180.24354
• Monoisotopic Mass: 180.11502975
• SMILES: Oc1ccccc1CCC(C)(C)O
• Canonical SMILES: Oc1ccccc1CCC(O)(C)C
• InChI: InChI=1S/C11H16O2/c1-11(2,13)8-7-9-5-3-4-6-10(9)12/h3-6,12-13H,7-8H2,1-2H3
• InChIKey: HULLBXYBMZDZKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-hydroxy-3-methylbutyl)phenol
• IUPAC Traditional name: 2-(3-hydroxy-3-methylbutyl)phenol
• Synonyms: 2-(3-hydroxy-3-methylbutyl)phenol; 4-(2-Hydroxyphenyl)-2-methylbutan-2-ol; 2-(3-Hydroxy-3-methylbut-1-yl)phenol

Database IDs

• CAS Number: 4167-73-1
• MDL Number: MFCD00096365
• PubChem SID: 162069808
• PubChem CID: 2778953

CALCULATED PROPERTIES

• Acid pKa: 10.283631
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3327053
• LogD (pH = 7.4): 2.332148
• Log P: 2.3327122
• Molar Refractivity: 53.2678 cm^3
• Polarizability: 20.682495 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C
• Hydrophobicity(logP): 1.703

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%