2-methyl-5-(propan-2-yl)furan-3-carboxylic acid

• ChemBase ID: 312495
• Molecular Formular: C9H12O3
• Molecular Mass: 168.18978
• Monoisotopic Mass: 168.07864424
• SMILES: c1(cc(oc1C)C(C)C)C(=O)O
• Canonical SMILES: CC(c1oc(c(c1)C(=O)O)C)C
• InChI: InChI=1S/C9H12O3/c1-5(2)8-4-7(9(10)11)6(3)12-8/h4-5H,1-3H3,(H,10,11)
• InChIKey: WQUFPWFQPKBPHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(propan-2-yl)furan-3-carboxylic acid
• IUPAC Traditional name: 5-isopropyl-2-methylfuran-3-carboxylic acid
• Synonyms: 5-isopropyl-2-methyl-3-furoic acid

Database IDs

• CAS Number: 3132-67-0
• MDL Number: MFCD04322005

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.67811495
• LogD (pH = 7.4): -1.0183712
• Log P: 2.057692
• Molar Refractivity: 45.1226 cm^3
• Polarizability: 16.779161 Å^3
• Polar Surface Area: 50.44 Å^2