2,5-dimethylfuran-3-carbaldehyde

• ChemBase ID: 245716
• Molecular Formular: C7H8O2
• Molecular Mass: 124.13722
• Monoisotopic Mass: 124.0524295
• SMILES: c1(c(oc(c1)C)C)C=O
• Canonical SMILES: O=Cc1cc(oc1C)C
• InChI: InChI=1S/C7H8O2/c1-5-3-7(4-8)6(2)9-5/h3-4H,1-2H3
• InChIKey: RIMWBHRVGAHGNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethylfuran-3-carbaldehyde
• IUPAC Traditional name: 2,5-dimethylfuran-3-carbaldehyde
• Synonyms: 2,5-dimethylfuran-3-carbaldehyde

Database IDs

• MDL Number: MFCD04403314
• PubChem SID: 164301626
• PubChem CID: 956041

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2251164
• LogD (pH = 7.4): 1.2251164
• Log P: 1.2251164
• Molar Refractivity: 35.4548 cm^3
• Polarizability: 12.637934 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.669

Product Information

• Purity: 95%