3-methoxy-2-methyl-4H-pyran-4-one

• ChemBase ID: 248703
• Molecular Formular: C7H8O3
• Molecular Mass: 140.13662
• Monoisotopic Mass: 140.04734412
• SMILES: c1(c(occc1=O)C)OC
• Canonical SMILES: COc1c(C)occc1=O
• InChI: InChI=1S/C7H8O3/c1-5-7(9-2)6(8)3-4-10-5/h3-4H,1-2H3
• InChIKey: NGGPLHHTRNJSDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-2-methyl-4H-pyran-4-one
• IUPAC Traditional name: 3-methoxy-2-methylpyran-4-one
• Synonyms: 3-methoxy-2-methyl-4H-pyran-4-one

Database IDs

• CAS Number: 4780-14-7
• MDL Number: MFCD14553191
• PubChem SID: 164304613
• PubChem CID: 587693

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6592553
• LogD (pH = 7.4): 0.6592553
• Log P: 0.6592553
• Molar Refractivity: 38.4732 cm^3
• Polarizability: 13.900178 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.456

Product Information

• Purity: 95%; 97%