4,5-dimethylfuran-2-carboxylic acid

• ChemBase ID: 79277
• Molecular Formular: C7H8O3
• Molecular Mass: 140.13662
• Monoisotopic Mass: 140.04734412
• SMILES: o1c(cc(c1C)C)C(=O)O
• Canonical SMILES: OC(=O)c1oc(c(c1)C)C
• InChI: InChI=1S/C7H8O3/c1-4-3-6(7(8)9)10-5(4)2/h3H,1-2H3,(H,8,9)
• InChIKey: BNVXYXRSJIWWDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethylfuran-2-carboxylic acid
• IUPAC Traditional name: 4,5-dimethylfuran-2-carboxylic acid
• Synonyms: 4,5-dimethyl-2-furoic acid; 4,5-dimethylfuran-2-carboxylic acid

Database IDs

• CAS Number: 89639-83-8
• MDL Number: MFCD00085031
• PubChem SID: 162044040
• PubChem CID: 2774924

CALCULATED PROPERTIES

• Acid pKa: 3.1617107
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9091189
• LogD (pH = 7.4): -2.04788
• Log P: 1.4040581
• Molar Refractivity: 35.896 cm^3
• Polarizability: 13.13243 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.009

Product Information

• Purity: 95%; 97%