trimethylfuran-3-carboxylic acid

• ChemBase ID: 250794
• Molecular Formular: C8H10O3
• Molecular Mass: 154.1632
• Monoisotopic Mass: 154.06299418
• SMILES: c1(c(oc(c1C)C)C)C(=O)O
• Canonical SMILES: OC(=O)c1c(C)oc(c1C)C
• InChI: InChI=1S/C8H10O3/c1-4-5(2)11-6(3)7(4)8(9)10/h1-3H3,(H,9,10)
• InChIKey: BAZBYDHOWMSZBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethylfuran-3-carboxylic acid
• IUPAC Traditional name: trimethylfuran-3-carboxylic acid
• Synonyms: 2,4,5-trimethyl-3-furoic acid

Database IDs

• CAS Number: 28730-32-7
• MDL Number: MFCD07687287
• PubChem SID: 164306704
• PubChem CID: 7131507

CALCULATED PROPERTIES

• Acid pKa: 3.9211652
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.0983167
• LogD (pH = 7.4): -1.5189097
• Log P: 1.6836183
• Molar Refractivity: 41.1682 cm^3
• Polarizability: 14.880836 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 1.908

Product Information

• Purity: 95%