3-methylfuran-2-carbaldehyde

• ChemBase ID: 77633
• Molecular Formular: C6H6O2
• Molecular Mass: 110.11064
• Monoisotopic Mass: 110.03677943
• SMILES: o1ccc(c1C=O)C
• Canonical SMILES: O=Cc1occc1C
• InChI: InChI=1S/C6H6O2/c1-5-2-3-8-6(5)4-7/h2-4H,1H3
• InChIKey: DSMRYCOTKWYTRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 33342-48-2
• MDL Number: MFCD09817485
• PubChem SID: 162042505
• PubChem CID: 153903

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2594162
• LogD (pH = 7.4): 1.2594162
• Log P: 1.2594162
• Molar Refractivity: 30.0741 cm^3
• Polarizability: 10.880515 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.17

Safety Information

• Storage Warning: Toxic/Harmful

Product Information

• Purity: 95%; 97%