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

• ChemBase ID: 252015
• Molecular Formular: C8H10O4
• Molecular Mass: 170.1626
• Monoisotopic Mass: 170.0579088
• SMILES: c1(c(oc(c1)CO)C)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(oc1C)CO
• InChI: InChI=1S/C8H10O4/c1-5-7(8(10)11-2)3-6(4-9)12-5/h3,9H,4H2,1-2H3
• InChIKey: PPVYLXZWWRLONV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 15341-69-2
• MDL Number: MFCD06203051
• PubChem SID: 164307925
• PubChem CID: 9106567

CALCULATED PROPERTIES

• Acid pKa: 13.681854
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.46918097
• LogD (pH = 7.4): 0.46918076
• Log P: 0.46918097
• Molar Refractivity: 42.4398 cm^3
• Polarizability: 15.94 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.748

Product Information

• Purity: 95%