2-methyl-2-phenylpropane-1,3-diol

• ChemBase ID: 797976
• Molecular Formular: C10H14O2
• Molecular Mass: 166.21696
• Monoisotopic Mass: 166.09937969
• SMILES: C(C(CO)(c1ccccc1)C)O
• Canonical SMILES: OCC(c1ccccc1)(CO)C
• InChI: InChI=1S/C10H14O2/c1-10(7-11,8-12)9-5-3-2-4-6-9/h2-6,11-12H,7-8H2,1H3
• InChIKey: BHEIMYVOVVBWRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-phenylpropane-1,3-diol
• IUPAC Traditional name: 2-methyl-2-phenylpropane-1,3-diol
• Synonyms: 2-Methyl-2-phenyl-propane-1,3-diol

Database IDs

• CAS Number: 24765-53-5

CALCULATED PROPERTIES

• Acid pKa: 14.6610565
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.95675975
• LogD (pH = 7.4): 0.95675975
• Log P: 0.95675975
• Molar Refractivity: 48.2733 cm^3
• Polarizability: 18.849726 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%