3-hydroxy-4H-pyran-4-one

• ChemBase ID: 177219
• Molecular Formular: C5H4O3
• Molecular Mass: 112.08346
• Monoisotopic Mass: 112.01604399
• SMILES: c1cc(=O)c(co1)O
• Canonical SMILES: O=c1ccocc1O
• InChI: InChI=1S/C5H4O3/c6-4-1-2-8-3-5(4)7/h1-3,7H
• InChIKey: VEYIMQVTPXPUHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-4H-pyran-4-one
• IUPAC Traditional name: 4H-pyran-4-one, 3-hydroxy-
• Synonyms: 3-Hydroxy-4H-pyran-4-one; 3-Hydroxy-4-pyrone; 3-Hydroxypyran-4-one; NSC 78608; Pyrocomenic Acid; Pyromeconic Acid; 3-Hydroxy-4H-pyran-4-one

Database IDs

• CAS Number: 496-63-9
• MDL Number: MFCD09863957
• PubChem SID: 164233129
• PubChem CID: 68129

CALCULATED PROPERTIES

• Acid pKa: 9.459119
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3443075
• LogD (pH = 7.4): 0.34058255
• Log P: 0.3443552
• Molar Refractivity: 27.9029 cm^3
• Polarizability: 10.184214 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: 117-118°C

Safety Information

• Storage Condition: -20°C Freezer

Product Information

• Purity: 95+%; 98%

DETAILS

Toronto Research Chemicals - P997600

Pyromeconic acid is an important intermediate of synthesizing maltoland its homologous.

REFERENCES

• Timmermann, B., et al.: J. Nat. Prod., 46, 365 (1983)
• Baruah, N., et al.: Phytochemistry, 36, 29 (1983)