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

• ChemBase ID: 145799
• Molecular Formular: C7H8O3
• Molecular Mass: 140.13662
• Monoisotopic Mass: 140.04734412
• SMILES: Cc1cc(cc(=O)o1)OC
• Canonical SMILES: COc1cc(C)oc(=O)c1
• InChI: InChI=1S/C7H8O3/c1-5-3-6(9-2)4-7(8)10-5/h3-4H,1-2H3
• InChIKey: MTZAUZNQAMNFME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-6-methyl-2H-pyran-2-one
• IUPAC Traditional name: 4-methoxy-6-methylpyran-2-one
• Synonyms: 4-Methoxy-6-methyl-2H-pyran-2-one; 4-Methoxy-6-Methyl-2H-pyran-2-one; 4-甲氧基-6-甲基-2H-吡喃-2-酮

Database IDs

• CAS Number: 672-89-9
• EC Number: 211-600-9
• MDL Number: MFCD00006640
• PubChem SID: 24849421; 162240001
• PubChem CID: 12651

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.66190904
• LogD (pH = 7.4): 0.66190904
• Log P: 0.66190904
• Molar Refractivity: 38.5581 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

• Melting Point: 83-86 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H8O3

DETAILS

Sigma Aldrich - 154288

Packaging
1 g in glass bottle