5-(hydroxymethyl)-2-methylfuran-3-carboxylic acid

• ChemBase ID: 252136
• Molecular Formular: C7H8O4
• Molecular Mass: 156.13602
• Monoisotopic Mass: 156.04225874
• SMILES: c1(c(oc(c1)CO)C)C(=O)O
• Canonical SMILES: OCc1oc(c(c1)C(=O)O)C
• InChI: InChI=1S/C7H8O4/c1-4-6(7(9)10)2-5(3-8)11-4/h2,8H,3H2,1H3,(H,9,10)
• InChIKey: CUGVJULTCGYVRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(hydroxymethyl)-2-methylfuran-3-carboxylic acid
• IUPAC Traditional name: 5-(hydroxymethyl)-2-methylfuran-3-carboxylic acid
• Synonyms: 5-(hydroxymethyl)-2-methyl-3-furoic acid

Database IDs

• CAS Number: 15341-68-1
• MDL Number: MFCD08239621
• PubChem SID: 164308046
• PubChem CID: 9167334

CALCULATED PROPERTIES

• Acid pKa: 4.1269426
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2647686
• LogD (pH = 7.4): -2.9585226
• Log P: 0.123286925
• Molar Refractivity: 37.6707 cm^3
• Polarizability: 13.892862 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 0.222

Product Information

• Purity: 95%