2-(4-methylphenyl)oxan-4-ol

• ChemBase ID: 243808
• Molecular Formular: C12H16O2
• Molecular Mass: 192.25424
• Monoisotopic Mass: 192.11502975
• SMILES: C1(CC(CCO1)O)c1ccc(cc1)C
• Canonical SMILES: OC1CCOC(C1)c1ccc(cc1)C
• InChI: InChI=1S/C12H16O2/c1-9-2-4-10(5-3-9)12-8-11(13)6-7-14-12/h2-5,11-13H,6-8H2,1H3
• InChIKey: GYILWGJBECAIGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenyl)oxan-4-ol
• IUPAC Traditional name: 2-(4-methylphenyl)oxan-4-ol
• Synonyms: 2-(4-methylphenyl)oxan-4-ol

Database IDs

• MDL Number: MFCD19650637
• PubChem SID: 164299718
• PubChem CID: 15864654

CALCULATED PROPERTIES

• Acid pKa: 15.090446
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7402706
• LogD (pH = 7.4): 1.7402706
• Log P: 1.7402706
• Molar Refractivity: 56.0608 cm^3
• Polarizability: 21.876812 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.925

Product Information

• Purity: 95%