4-methyloxan-4-ol

• ChemBase ID: 68343
• Molecular Formular: C6H12O2
• Molecular Mass: 116.15828
• Monoisotopic Mass: 116.08372962
• SMILES: C1CC(CCO1)(O)C
• Canonical SMILES: CC1(O)CCOCC1
• InChI: InChI=1S/C6H12O2/c1-6(7)2-4-8-5-3-6/h7H,2-5H2,1H3
• InChIKey: DCUYGCJQVJXUHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyloxan-4-ol
• IUPAC Traditional name: 4-methyloxan-4-ol
• Synonyms: 4-Methyltetrahydro-2H-pyran-4-ol

Database IDs

• CAS Number: 7525-64-6
• MDL Number: MFCD13193576
• PubChem SID: 162034074
• PubChem CID: 12347118

CALCULATED PROPERTIES

• Acid pKa: 14.911194
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.2768143
• LogD (pH = 7.4): -0.2768143
• Log P: -0.2768143
• Molar Refractivity: 31.375 cm^3
• Polarizability: 12.376324 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%