5,6-dihydro-1,4-dioxine-2-carbaldehyde

• ChemBase ID: 307536
• Molecular Formular: C5H6O3
• Molecular Mass: 114.09934
• Monoisotopic Mass: 114.03169405
• SMILES: C1(=COCCO1)C=O
• Canonical SMILES: C1COC=C(O1)C=O
• InChI: InChI=1S/C5H6O3/c6-3-5-4-7-1-2-8-5/h3-4H,1-2H2
• InChIKey: GXZRZOIXFFDVTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dihydro-1,4-dioxine-2-carbaldehyde
• IUPAC Traditional name: 5,6-dihydro-1,4-dioxine-2-carbaldehyde
• Synonyms: 5,6-dihydro-1,4-dioxine-2-carbaldehyde

Database IDs

• CAS Number: 59518-69-3
• MDL Number: MFCD00622394

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.6806093
• LogD (pH = 7.4): -0.6806093
• Log P: -0.6806093
• Molar Refractivity: 27.8445 cm^3
• Polarizability: 10.503513 Å^3
• Polar Surface Area: 35.53 Å^2