2,6-dimethyl-4H-pyran-4-one

• ChemBase ID: 84666
• Molecular Formular: C7H8O2
• Molecular Mass: 124.13722
• Monoisotopic Mass: 124.0524295
• SMILES: o1c(cc(=O)cc1C)C
• Canonical SMILES: Cc1oc(C)cc(=O)c1
• InChI: InChI=1S/C7H8O2/c1-5-3-7(8)4-6(2)9-5/h3-4H,1-2H3
• InChIKey: VSYFZULSKMFUJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-4H-pyran-4-one
• IUPAC Traditional name: gamma-2,6-dimethylpyrone
• Synonyms: 2,6-Dimethyl-gamma-pyrone; 2,6-Dimethyl-4H-pyran-4-one; 2,6-Dimethyl-4H-pyran-4-one; 2,6-Dimethyl-γ-pyrone; 2,6-DIMETHYL-γ-PYRONE; 2,6-Dimethyl-4-pyrone; 2,6-二甲基-4H-吡喃-4-酮; 2,6-二甲基-γ-吡喃酮; 2,6-二甲基-4-吡喃酮

Database IDs

• CAS Number: 1004-36-0
• EC Number: 213-719-1
• MDL Number: MFCD00006579
• Beilstein Number: 107418
• PubChem SID: 162071782; 24866020; 24893554
• PubChem CID: 13862

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.99532497
• LogD (pH = 7.4): 0.99532497
• Log P: 0.99532497
• Molar Refractivity: 37.5737 cm^3
• Polarizability: 13.178455 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-136°C; 132-137°C; 133-135 °C; 133-137 °C(lit.)
• Boiling Point: 248-250 °C(lit.); 248-250°C; 248-250°C

Safety Information

• Storage Warning: Harmful
• RTECS: UQ0780000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36; 36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• GHS Precautionary statements: P264-P270-P301+P312-P330-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0% (GC); 99%
• Grade: purum
• Empirical Formula (Hill Notation): C7H8O2

DETAILS

MP Biomedicals - 05202782

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D183407

Packaging
25, 100 g in glass bottle