3-(furan-2-yl)propanal

• ChemBase ID: 180504
• Molecular Formular: C7H8O2
• Molecular Mass: 124.13722
• Monoisotopic Mass: 124.0524295
• SMILES: o1c(ccc1)CCC=O
• Canonical SMILES: O=CCCc1ccco1
• InChI: InChI=1S/C7H8O2/c8-5-1-3-7-4-2-6-9-7/h2,4-6H,1,3H2
• InChIKey: CARVUDNODWHOPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)propanal
• IUPAC Traditional name: 3-(furan-2-yl)propanal
• Synonyms: 3-(Furan-2-yl)propanal

Database IDs

• CAS Number: 4543-51-5
• PubChem SID: 164236414
• PubChem CID: 11768566

CALCULATED PROPERTIES

• Acid pKa: 13.732043
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.8012857
• LogD (pH = 7.4): 0.8012855
• Log P: 0.8012857
• Molar Refractivity: 33.5861 cm^3
• Polarizability: 12.79785 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true