1-(4-methoxyphenyl)-2-methylpropane-1,2-diol

• ChemBase ID: 805370
• Molecular Formular: C11H16O3
• Molecular Mass: 196.24294
• Monoisotopic Mass: 196.10994437
• SMILES: C(C(C)(O)C)(O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(C(O)(C)C)O
• InChI: InChI=1S/C11H16O3/c1-11(2,13)10(12)8-4-6-9(14-3)7-5-8/h4-7,10,12-13H,1-3H3
• InChIKey: NEPTUHIWSNKWGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-2-methylpropane-1,2-diol
• IUPAC Traditional name: 1-(4-methoxyphenyl)-2-methylpropane-1,2-diol
• Synonyms: 1-(4-METHOXYPHENYL)-2-METHYLPROPANE-1,2-DIOL

Database IDs

• CAS Number: 261930-06-7

CALCULATED PROPERTIES

• Acid pKa: 13.294135
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1150415
• LogD (pH = 7.4): 1.115041
• Log P: 1.1150415
• Molar Refractivity: 54.3566 cm^3
• Polarizability: 21.444284 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%