methyl 5-methylfuran-3-carboxylate

• ChemBase ID: 287567
• Molecular Formular: C7H8O3
• Molecular Mass: 140.13662
• Monoisotopic Mass: 140.04734412
• SMILES: COC(=O)c1coc(C)c1
• Canonical SMILES: COC(=O)c1coc(c1)C
• InChI: InChI=1S/C7H8O3/c1-5-3-6(4-10-5)7(8)9-2/h3-4H,1-2H3
• InChIKey: UTBIHCRVZWPDGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-methylfuran-3-carboxylate
• IUPAC Traditional name: methyl 5-methylfuran-3-carboxylate
• Synonyms: Methyl 5-methylfuran-3-carboxylate

Database IDs

• CAS Number: 35351-35-0
• MDL Number: MFCD11656598
• PubChem SID: 180673098
• PubChem CID: 23661399

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3165296
• LogD (pH = 7.4): 1.3165296
• Log P: 1.3165296
• Molar Refractivity: 35.7464 cm^3
• Polarizability: 13.4399 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%