methyl 5-formyl-2-methylfuran-3-carboxylate

• ChemBase ID: 83182
• Molecular Formular: C8H8O4
• Molecular Mass: 168.14672
• Monoisotopic Mass: 168.04225874
• SMILES: o1c(c(cc1C=O)C(=O)OC)C
• Canonical SMILES: COC(=O)c1cc(oc1C)C=O
• InChI: InChI=1S/C8H8O4/c1-5-7(8(10)11-2)3-6(4-9)12-5/h3-4H,1-2H3
• InChIKey: WINMHOHYPKKTEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-formyl-2-methylfuran-3-carboxylate
• IUPAC Traditional name: methyl 5-formyl-2-methylfuran-3-carboxylate
• Synonyms: methyl 5-formyl-2-methyl-3-furoate

Database IDs

• CAS Number: 81661-26-9
• MDL Number: MFCD03407372
• PubChem SID: 162070301
• PubChem CID: 2779820

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9490331
• LogD (pH = 7.4): 0.9490331
• Log P: 0.9490331
• Molar Refractivity: 42.2079 cm^3
• Polarizability: 15.398762 Å^3
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 1.363

Product Information

• Purity: 95%; 97%