2-(4-hydroxyphenyl)-6-methyl-3,4-dihydro-2H-pyran-4-one

• ChemBase ID: 304604
• Molecular Formular: C12H12O3
• Molecular Mass: 204.22188
• Monoisotopic Mass: 204.07864424
• SMILES: c1c(ccc(c1)C1CC(=O)C=C(O1)C)O
• Canonical SMILES: O=C1C=C(C)OC(C1)c1ccc(cc1)O
• InChI: InChI=1S/C12H12O3/c1-8-6-11(14)7-12(15-8)9-2-4-10(13)5-3-9/h2-6,12-13H,7H2,1H3
• InChIKey: STTXNQGVHWYOHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxyphenyl)-6-methyl-3,4-dihydro-2H-pyran-4-one
• IUPAC Traditional name: 2-(4-hydroxyphenyl)-6-methyl-2,3-dihydropyran-4-one
• Synonyms: 2-(4-Hydroxyphenyl)-6-methyl- 2,3-dihydro-4H-pyran-4-one

Database IDs

• CAS Number: 1167483-18-2

CALCULATED PROPERTIES

• Acid pKa: 9.47168
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8762976
• LogD (pH = 7.4): 1.8726985
• Log P: 1.8763437
• Molar Refractivity: 57.7945 cm^3
• Polarizability: 21.77128 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.5