6-ethyl-4-methoxy-2H-pyran-2-one

• ChemBase ID: 286962
• Molecular Formular: C8H10O3
• Molecular Mass: 154.1632
• Monoisotopic Mass: 154.06299418
• SMILES: O=c1cc(OC)cc(CC)o1
• Canonical SMILES: CCc1cc(OC)cc(=O)o1
• InChI: InChI=1S/C8H10O3/c1-3-6-4-7(10-2)5-8(9)11-6/h4-5H,3H2,1-2H3
• InChIKey: CRYDMVQAZDVQSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-4-methoxy-2H-pyran-2-one
• IUPAC Traditional name: 6-ethyl-4-methoxypyran-2-one
• Synonyms: 6-Ethyl-4-methoxy-2-pyranone

Database IDs

• CAS Number: 106950-13-4
• PubChem SID: 180672493
• PubChem CID: 11116262

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1844314
• LogD (pH = 7.4): 1.1844314
• Log P: 1.1844314
• Molar Refractivity: 43.0821 cm^3
• Polarizability: 15.731208 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%