2-methylfuran-3-carbaldehyde

• ChemBase ID: 75978
• Molecular Formular: C6H6O2
• Molecular Mass: 110.11064
• Monoisotopic Mass: 110.03677943
• SMILES: o1ccc(c1C)C=O
• Canonical SMILES: Cc1occc1C=O
• InChI: InChI=1S/C6H6O2/c1-5-6(4-7)2-3-8-5/h2-4H,1H3
• InChIKey: WBFUBNWKSDINIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylfuran-3-carbaldehyde
• IUPAC Traditional name: 2-methylfuran-3-carbaldehyde
• Synonyms: 2-methyl-3-furaldehyde; 2-Methylfuran-3-carboxaldehyde; 3-Formyl-2-methylfuran; 2-Methyl-3-furaldehyde 97%

Database IDs

• CAS Number: 5612-67-9
• MDL Number: MFCD09702375
• PubChem SID: 162040896
• PubChem CID: 12735590

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.025555
• LogD (pH = 7.4): 1.025555
• Log P: 1.025555
• Molar Refractivity: 30.3051 cm^3
• Polarizability: 10.880358 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 97%