3-methylfuran

• ChemBase ID: 173734
• Molecular Formular: C5H6O
• Molecular Mass: 82.10054
• Monoisotopic Mass: 82.04186481
• SMILES: c1c(coc1)C
• Canonical SMILES: Cc1cocc1
• InChI: InChI=1S/C5H6O/c1-5-2-3-6-4-5/h2-4H,1H3
• InChIKey: KJRRQXYWFQKJIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylfuran
• IUPAC Traditional name: 3-methylfuran
• Synonyms: NSC 346905; 3-Methylfuran

Database IDs

• CAS Number: 930-27-8
• PubChem SID: 164229644
• PubChem CID: 13587

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.6269127
• LogD (pH = 7.4): 1.6269127
• Log P: 1.6269127
• Molar Refractivity: 23.6126 cm^3
• Polarizability: 8.95244 Å^3
• Polar Surface Area: 13.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Clear Colourless Liquid

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - M305443

3-Methylfuran is a volatile organic compound (VOCs) used as a potential non-intrusive tool for screening of lung cancer.

REFERENCES

• McWilliams, et al.: Curr. Oncol. Rep., 4, 487 (2002)
• Buszewski, B., et al.: Biomed. Chromatogr., 21, 553 (2002)
• Ligor, T., et al.: J. Breath. Res., 1, 1 (2002)