4-hydroxy-6-(2-phenylethyl)-2H-pyran-2-one

• ChemBase ID: 798005
• Molecular Formular: C13H12O3
• Molecular Mass: 216.23258
• Monoisotopic Mass: 216.07864424
• SMILES: o1c(=O)cc(cc1CCc1ccccc1)O
• Canonical SMILES: Oc1cc(CCc2ccccc2)oc(=O)c1
• InChI: InChI=1S/C13H12O3/c14-11-8-12(16-13(15)9-11)7-6-10-4-2-1-3-5-10/h1-5,8-9,14H,6-7H2
• InChIKey: LRLHYVOJDHICAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-6-(2-phenylethyl)-2H-pyran-2-one
• IUPAC Traditional name: 4-hydroxy-6-(2-phenylethyl)pyran-2-one
• Synonyms: 4-Hydroxy-6-phenethyl-pyran-2-one

Database IDs

• CAS Number: 33253-32-6

CALCULATED PROPERTIES

• Acid pKa: 7.9108233
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.648294
• LogD (pH = 7.4): 2.533261
• Log P: 2.6499767
• Molar Refractivity: 63.0269 cm^3
• Polarizability: 23.31354 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%