2-hydroxy-3-methyl-4H-pyran-4-one

• ChemBase ID: 120227
• Molecular Formular: C6H6O3
• Molecular Mass: 126.11004
• Monoisotopic Mass: 126.03169405
• SMILES: c1(c(occc1=O)O)C
• Canonical SMILES: O=c1ccoc(c1C)O
• InChI: InChI=1S/C6H6O3/c1-4-5(7)2-3-9-6(4)8/h2-3,8H,1H3
• InChIKey: OXXDGKNPRNPMLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3-methyl-4H-pyran-4-one
• IUPAC Traditional name: 2-hydroxy-3-methylpyran-4-one
• Synonyms: 2-hydroxy-3-methyl-4H-pyran-4-one

Database IDs

• PubChem SID: 162214580
• PubChem CID: 54681620

CALCULATED PROPERTIES

• Acid pKa: 8.332033
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1220729
• LogD (pH = 7.4): 1.0746963
• Log P: 1.1227117
• Molar Refractivity: 41.5711 cm^3
• Polarizability: 12.004696 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds