3-(5-methylfuran-2-yl)propanal

• ChemBase ID: 30141
• Molecular Formular: C8H10O2
• Molecular Mass: 138.1638
• Monoisotopic Mass: 138.06807956
• SMILES: o1c(ccc1CCC=O)C
• Canonical SMILES: Cc1ccc(o1)CCC=O
• InChI: InChI=1S/C8H10O2/c1-7-4-5-8(10-7)3-2-6-9/h4-6H,2-3H2,1H3
• InChIKey: WPBUABKBDHGOAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methylfuran-2-yl)propanal
• IUPAC Traditional name: 3-(5-methylfuran-2-yl)propanal
• Synonyms: 3-(5-Methyl-furan-2-yl)-propionaldehyde

Database IDs

• CAS Number: 34756-16-6
• MDL Number: MFCD01910105
• PubChem SID: 160993448
• PubChem CID: 99537

CALCULATED PROPERTIES

• Acid pKa: 13.926484
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.000847
• LogD (pH = 7.4): 1.0008469
• Log P: 1.000847
• Molar Refractivity: 38.7358 cm^3
• Polarizability: 14.558999 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false