[5-methyl-2-(oxolan-3-ylmethoxy)phenyl]methanol

• ChemBase ID: 279044
• Molecular Formular: C13H18O3
• Molecular Mass: 222.28022
• Monoisotopic Mass: 222.12559444
• SMILES: c1(c(OCC2COCC2)ccc(c1)C)CO
• Canonical SMILES: OCc1cc(C)ccc1OCC1COCC1
• InChI: InChI=1S/C13H18O3/c1-10-2-3-13(12(6-10)7-14)16-9-11-4-5-15-8-11/h2-3,6,11,14H,4-5,7-9H2,1H3
• InChIKey: ARMPBKCXEDXYII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-methyl-2-(oxolan-3-ylmethoxy)phenyl]methanol
• IUPAC Traditional name: [5-methyl-2-(oxolan-3-ylmethoxy)phenyl]methanol
• Synonyms: [5-methyl-2-(oxolan-3-ylmethoxy)phenyl]methanol

Database IDs

• MDL Number: MFCD18331418
• PubChem SID: 164334954
• PubChem CID: 54595110

CALCULATED PROPERTIES

• Acid pKa: 14.739539
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5804211
• LogD (pH = 7.4): 1.5804211
• Log P: 1.5804211
• Molar Refractivity: 62.972 cm^3
• Polarizability: 24.394133 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.344

Product Information

• Purity: 95%