2,5-dimethoxy-5-methyloxolane-3-carbaldehyde

• ChemBase ID: 815621
• Molecular Formular: C8H14O4
• Molecular Mass: 174.19436
• Monoisotopic Mass: 174.08920893
• SMILES: O1C(C(CC1(C)OC)C=O)OC
• Canonical SMILES: COC1OC(CC1C=O)(C)OC
• InChI: InChI=1S/C8H14O4/c1-8(11-3)4-6(5-9)7(10-2)12-8/h5-7H,4H2,1-3H3
• InChIKey: QCFIVUCLSPXIKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethoxy-5-methyloxolane-3-carbaldehyde
• IUPAC Traditional name: 2,5-dimethoxy-5-methyloxolane-3-carbaldehyde
• Synonyms: 2,5-dimethoxy-5-methyltetrahydrofuran-3-carbaldehyde

Database IDs

• CAS Number: 108307-87-5

CALCULATED PROPERTIES

• Acid pKa: 11.323478
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.32754835
• LogD (pH = 7.4): 0.32749763
• Log P: 0.327549
• Molar Refractivity: 42.4084 cm^3
• Polarizability: 16.966852 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%