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

• ChemBase ID: 45097
• Molecular Formular: C13H12O4
• Molecular Mass: 232.23198
• Monoisotopic Mass: 232.07355886
• SMILES: c1(c(=O)cc(oc1)CO)OCc1ccccc1
• Canonical SMILES: OCc1occ(c(=O)c1)OCc1ccccc1
• InChI: InChI=1S/C13H12O4/c14-7-11-6-12(15)13(9-16-11)17-8-10-4-2-1-3-5-10/h1-6,9,14H,7-8H2
• InChIKey: ZGEXYNBHYVEWKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(benzyloxy)-2-(hydroxymethyl)-4H-pyran-4-one
• IUPAC Traditional name: 5-(benzyloxy)-2-(hydroxymethyl)pyran-4-one
• Synonyms: 5-(Benzyloxy)-2-(hydroxymethyl)-4H-pyran-4-one

Database IDs

• CAS Number: 15771-06-9
• MDL Number: MFCD01927596
• PubChem SID: 162049860
• PubChem CID: 901598

CALCULATED PROPERTIES

• Acid pKa: 14.349785
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3368185
• LogD (pH = 7.4): 1.3368185
• Log P: 1.3368185
• Molar Refractivity: 64.6295 cm^3
• Polarizability: 24.090168 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134 °C; 132-134°C; 96 - 98°C
• Partition Coefficient: 1.127
• Hydrophobicity(logP): 0.687

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%