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

• ChemBase ID: 79466
• Molecular Formular: C7H8O2
• Molecular Mass: 124.13722
• Monoisotopic Mass: 124.0524295
• SMILES: o1c(=O)cc(cc1C)C
• Canonical SMILES: Cc1cc(C)oc(=O)c1
• InChI: InChI=1S/C7H8O2/c1-5-3-6(2)9-7(8)4-5/h3-4H,1-2H3
• InChIKey: IXYLIUKQQQXXON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-2H-pyran-2-one
• IUPAC Traditional name: 2H-pyran-2-one, 4,6-dimethyl-
• Synonyms: 4,6-dimethyl-2H-pyran-2-one; 4,6-Dimethyl-2H-pyran-2-one; 4,6-Dimethyl-α-pyrone; 4,6-二甲基-2H-吡喃-2-酮; 4,6-二甲基-2-吡喃酮

Database IDs

• CAS Number: 675-09-2
• EC Number: 211-618-7
• MDL Number: MFCD00075555
• PubChem SID: 24863064; 162044229
• PubChem CID: 12662

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1914564
• LogD (pH = 7.4): 1.1914564
• Log P: 1.1914564
• Molar Refractivity: 36.1966 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: 48-50 °C(lit.)
• Flash Point: >113 °C; >235.4 °F

Safety Information

• RTECS: UQ0700000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... CYP1A2(1544)

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C7H8O2

DETAILS

Sigma Aldrich - 370207

Packaging
5 g in glass bottle