2,2,6,6-tetramethyloxan-4-ol

• ChemBase ID: 797864
• Molecular Formular: C9H18O2
• Molecular Mass: 158.23802
• Monoisotopic Mass: 158.13067982
• SMILES: O1C(CC(CC1(C)C)O)(C)C
• Canonical SMILES: OC1CC(C)(C)OC(C1)(C)C
• InChI: InChI=1S/C9H18O2/c1-8(2)5-7(10)6-9(3,4)11-8/h7,10H,5-6H2,1-4H3
• InChIKey: DWCANAGJFMTPNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,6,6-tetramethyloxan-4-ol
• IUPAC Traditional name: 2,2,6,6-tetramethyloxan-4-ol
• Synonyms: 2,2,6,6-Tetramethyl-tetrahydro-pyran-4-ol

Database IDs

• CAS Number: 20931-50-4

CALCULATED PROPERTIES

• Acid pKa: 15.076586
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8369124
• LogD (pH = 7.4): 0.8369124
• Log P: 0.8369124
• Molar Refractivity: 44.8508 cm^3
• Polarizability: 17.888466 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%