3-methoxypropanal

• ChemBase ID: 797783
• Molecular Formular: C4H8O2
• Molecular Mass: 88.10512
• Monoisotopic Mass: 88.0524295
• SMILES: C(=O)CCOC
• Canonical SMILES: COCCC=O
• InChI: InChI=1S/C4H8O2/c1-6-4-2-3-5/h3H,2,4H2,1H3
• InChIKey: OXGJKCALURPRCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxypropanal
• IUPAC Traditional name: 3-methoxypropanal
• Synonyms: 3-Methoxy-propionaldehyde

Database IDs

• CAS Number: 2806-84-0

CALCULATED PROPERTIES

• Acid pKa: 15.610429
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.3190708
• LogD (pH = 7.4): -0.3190708
• Log P: -0.3190708
• Molar Refractivity: 22.8711 cm^3
• Polarizability: 8.888966 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%