2,4-dimethylfuran-3-carbaldehyde

• ChemBase ID: 101475
• Molecular Formular: C7H8O2
• Molecular Mass: 124.13722
• Monoisotopic Mass: 124.0524295
• SMILES: c1(c(occ1C)C)C=O
• Canonical SMILES: O=Cc1c(C)coc1C
• InChI: InChI=1S/C7H8O2/c1-5-4-9-6(2)7(5)3-8/h3-4H,1-2H3
• InChIKey: MGSAYHDYMMHZQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethylfuran-3-carbaldehyde
• IUPAC Traditional name: 2,4-dimethylfuran-3-carbaldehyde
• Synonyms: 2,4-dimethyl-3-furaldehyde

Database IDs

• CAS Number: 75002-34-5
• MDL Number: MFCD13151979
• PubChem SID: 162087565
• PubChem CID: 21702758

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5389764
• LogD (pH = 7.4): 1.5389764
• Log P: 1.5389764
• Molar Refractivity: 35.3463 cm^3
• Polarizability: 12.636418 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%