4,4-dimethoxyoxane

• ChemBase ID: 65157
• Molecular Formular: C7H14O3
• Molecular Mass: 146.18426
• Monoisotopic Mass: 146.09429431
• SMILES: C1COCCC1(OC)OC
• Canonical SMILES: COC1(OC)CCOCC1
• InChI: InChI=1S/C7H14O3/c1-8-7(9-2)3-5-10-6-4-7/h3-6H2,1-2H3
• InChIKey: FBZWVZPRCICVPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dimethoxyoxane
• IUPAC Traditional name: 4,4-dimethoxyoxane
• Synonyms: 4,4-Dimethoxytetrahydro-4H-pyran

Database IDs

• CAS Number: 28218-71-5
• MDL Number: MFCD00040530
• PubChem SID: 162030896
• PubChem CID: 3350716

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.95986474
• LogD (pH = 7.4): 0.95986474
• Log P: 0.95986474
• Molar Refractivity: 36.8793 cm^3
• Polarizability: 15.006049 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false