methyl 5-(hydroxymethyl)-3-methylfuran-2-carboxylate

• ChemBase ID: 285955
• Molecular Formular: C8H10O4
• Molecular Mass: 170.1626
• Monoisotopic Mass: 170.0579088
• SMILES: c1(c(cc(o1)CO)C)C(=O)OC
• Canonical SMILES: COC(=O)c1oc(cc1C)CO
• InChI: InChI=1S/C8H10O4/c1-5-3-6(4-9)12-7(5)8(10)11-2/h3,9H,4H2,1-2H3
• InChIKey: KCPHNTNMZIMPOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(hydroxymethyl)-3-methylfuran-2-carboxylate
• IUPAC Traditional name: methyl 5-(hydroxymethyl)-3-methylfuran-2-carboxylate
• Synonyms: methyl 5-(hydroxymethyl)-3-methylfuran-2-carboxylate

Database IDs

• MDL Number: MFCD12138043
• PubChem SID: 180671486
• PubChem CID: 43558823

CALCULATED PROPERTIES

• Acid pKa: 13.584458
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.70304215
• LogD (pH = 7.4): 0.7030419
• Log P: 0.70304215
• Molar Refractivity: 42.2088 cm^3
• Polarizability: 15.940285 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 0.748

Product Information

• Purity: 95%