5-ethyl-3-methylfuran-2-carboxylic acid

• ChemBase ID: 240425
• Molecular Formular: C8H10O3
• Molecular Mass: 154.1632
• Monoisotopic Mass: 154.06299418
• SMILES: c1(c(cc(o1)CC)C)C(=O)O
• Canonical SMILES: CCc1cc(c(o1)C(=O)O)C
• InChI: InChI=1S/C8H10O3/c1-3-6-4-5(2)7(11-6)8(9)10/h4H,3H2,1-2H3,(H,9,10)
• InChIKey: FAILRQZRMFAYIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-3-methylfuran-2-carboxylic acid
• IUPAC Traditional name: 5-ethyl-3-methylfuran-2-carboxylic acid
• Synonyms: 5-ethyl-3-methylfuran-2-carboxylic acid

Database IDs

• MDL Number: MFCD20653697
• PubChem SID: 164296335
• PubChem CID: 12718417

CALCULATED PROPERTIES

• Acid pKa: 2.994935
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.54061043
• LogD (pH = 7.4): -1.5486097
• Log P: 1.9265804
• Molar Refractivity: 40.42 cm^3
• Polarizability: 14.954183 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.288

Product Information

• Purity: 95%