4-hydroxy-6-propyl-2H-pyran-2-one

• ChemBase ID: 798007
• Molecular Formular: C8H10O3
• Molecular Mass: 154.1632
• Monoisotopic Mass: 154.06299418
• SMILES: o1c(=O)cc(cc1CCC)O
• Canonical SMILES: CCCc1cc(O)cc(=O)o1
• InChI: InChI=1S/C8H10O3/c1-2-3-7-4-6(9)5-8(10)11-7/h4-5,9H,2-3H2,1H3
• InChIKey: ARLWUMFTZMAEDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-6-propyl-2H-pyran-2-one
• IUPAC Traditional name: 4-hydroxy-6-propylpyran-2-one
• Synonyms: 4-Hydroxy-6-propyl-pyran-2-one

Database IDs

• CAS Number: 18742-94-4

CALCULATED PROPERTIES

• Acid pKa: 7.8580565
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5142732
• LogD (pH = 7.4): 1.3864335
• Log P: 1.5161728
• Molar Refractivity: 42.9319 cm^3
• Polarizability: 15.661206 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%