methyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate

• ChemBase ID: 119843
• Molecular Formular: C9H10O4
• Molecular Mass: 182.1733
• Monoisotopic Mass: 182.0579088
• SMILES: c1(c(oc(=O)cc1C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(C)cc(=O)oc1C
• InChI: InChI=1S/C9H10O4/c1-5-4-7(10)13-6(2)8(5)9(11)12-3/h4H,1-3H3
• InChIKey: VLYBFLKIZIACQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate
• IUPAC Traditional name: methyl 2,4-dimethyl-6-oxopyran-3-carboxylate
• Synonyms: methyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate; Methyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate; Methyl isodehydracetate; 5-甲氧羰基-4,6-二甲基-2-吡喃酮; 4,6-二甲基阔马酸甲酯

Database IDs

• CAS Number: 41264-06-6
• EC Number: 255-283-5
• MDL Number: MFCD00006642
• PubChem SID: 162107939
• PubChem CID: 170485

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0057378
• LogD (pH = 7.4): 1.0057378
• Log P: 1.0057378
• Molar Refractivity: 46.9649 cm^3
• Polarizability: 17.6851 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-70 °C(lit.)
• Boiling Point: 167 °C/14 mmHg(lit.)

Safety Information

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

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C9H10O4
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Sigma Aldrich - 190349

Packaging
Packaged in glass bottles