5-ethyl-4-methylfuran-2-carboxylic acid

• ChemBase ID: 238204
• Molecular Formular: C8H10O3
• Molecular Mass: 154.1632
• Monoisotopic Mass: 154.06299418
• SMILES: c1(oc(c(c1)C)CC)C(=O)O
• Canonical SMILES: CCc1oc(cc1C)C(=O)O
• InChI: InChI=1S/C8H10O3/c1-3-6-5(2)4-7(11-6)8(9)10/h4H,3H2,1-2H3,(H,9,10)
• InChIKey: QMMRLBCDHHWYAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-4-methylfuran-2-carboxylic acid
• IUPAC Traditional name: 5-ethyl-4-methylfuran-2-carboxylic acid
• Synonyms: 5-ethyl-4-methylfuran-2-carboxylic acid

Database IDs

• MDL Number: MFCD20646396
• PubChem SID: 164294114
• PubChem CID: 71756119

CALCULATED PROPERTIES

• Acid pKa: 3.1591902
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.38895258
• LogD (pH = 7.4): -1.5257686
• Log P: 1.9265804
• Molar Refractivity: 40.42 cm^3
• Polarizability: 14.953593 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 2.538

Product Information

• Purity: 95%