2-[3-(2-hydroxypropan-2-yl)phenyl]propan-2-ol

• ChemBase ID: 276246
• Molecular Formular: C12H18O2
• Molecular Mass: 194.27012
• Monoisotopic Mass: 194.13067982
• SMILES: c1c(C(O)(C)C)cccc1C(O)(C)C
• Canonical SMILES: CC(c1cccc(c1)C(O)(C)C)(O)C
• InChI: InChI=1S/C12H18O2/c1-11(2,13)9-6-5-7-10(8-9)12(3,4)14/h5-8,13-14H,1-4H3
• InChIKey: UGPWRRVOLLMHSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-hydroxypropan-2-yl)phenyl]propan-2-ol
• IUPAC Traditional name: 2-[3-(2-hydroxypropan-2-yl)phenyl]propan-2-ol
• Synonyms: 2-[3-(2-hydroxypropan-2-yl)phenyl]propan-2-ol

Database IDs

• MDL Number: MFCD00059139
• PubChem SID: 164332156
• PubChem CID: 74816

CALCULATED PROPERTIES

• Acid pKa: 14.269066
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8328496
• LogD (pH = 7.4): 1.8328496
• Log P: 1.8328496
• Molar Refractivity: 57.8038 cm^3
• Polarizability: 22.606058 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 140°C
• Hydrophobicity(logP): 1.482

Product Information

• Purity: 95%