(4-methyloxan-4-yl)methanol

• ChemBase ID: 797983
• Molecular Formular: C7H14O2
• Molecular Mass: 130.18486
• Monoisotopic Mass: 130.09937969
• SMILES: C(O)C1(CCOCC1)C
• Canonical SMILES: OCC1(C)CCOCC1
• InChI: InChI=1S/C7H14O2/c1-7(6-8)2-4-9-5-3-7/h8H,2-6H2,1H3
• InChIKey: HKNGCILTDHGUEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methyloxan-4-yl)methanol
• IUPAC Traditional name: (4-methyloxan-4-yl)methanol
• Synonyms: (4-Methyl-tetrahydro-pyran-4-yl)-methanol

Database IDs

• CAS Number: 502609-47-4

CALCULATED PROPERTIES

• Acid pKa: 15.110723
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.28121063
• LogD (pH = 7.4): 0.28121063
• Log P: 0.28121063
• Molar Refractivity: 35.9529 cm^3
• Polarizability: 14.211557 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%