2-(hydroxymethyl)-5-methoxy-4H-pyran-4-one

• ChemBase ID: 43797
• Molecular Formular: C7H8O4
• Molecular Mass: 156.13602
• Monoisotopic Mass: 156.04225874
• SMILES: c1(c(=O)cc(oc1)CO)OC
• Canonical SMILES: COc1coc(cc1=O)CO
• InChI: InChI=1S/C7H8O4/c1-10-7-4-11-5(3-8)2-6(7)9/h2,4,8H,3H2,1H3
• InChIKey: RLWWKLWEBQOOAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)-5-methoxy-4H-pyran-4-one
• IUPAC Traditional name: 2-(hydroxymethyl)-5-methoxypyran-4-one
• Synonyms: 2-(Hydroxymethyl)-5-methoxy-4H-pyran-4-one

Database IDs

• CAS Number: 6269-25-6
• MDL Number: MFCD00224874
• PubChem SID: 162048560
• PubChem CID: 234556

CALCULATED PROPERTIES

• Acid pKa: 14.349794
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.38765466
• LogD (pH = 7.4): -0.3876547
• Log P: -0.38765466
• Molar Refractivity: 40.0169 cm^3
• Polarizability: 14.575892 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C; 165 - 167 °C; 165-167°C
• Partition Coefficient: -0.661
• Hydrophobicity(logP): -1.081

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%
• Classification: Genuine Natural Compounds