3,5-dimethyloxane-2,6-dione

• ChemBase ID: 44576
• Molecular Formular: C7H10O3
• Molecular Mass: 142.1525
• Monoisotopic Mass: 142.06299418
• SMILES: O1C(=O)C(CC(C1=O)C)C
• Canonical SMILES: CC1CC(C)C(=O)OC1=O
• InChI: InChI=1S/C7H10O3/c1-4-3-5(2)7(9)10-6(4)8/h4-5H,3H2,1-2H3
• InChIKey: SIFQWEJOHACJOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyloxane-2,6-dione
• IUPAC Traditional name: 3,5-dimethyloxane-2,6-dione
• Synonyms: cis-3,5-Dimethyldihydro-2H-pyran-2,6(3H)-dione

Database IDs

• MDL Number: MFCD09152749
• PubChem SID: 162049339
• PubChem CID: 544548

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2662302
• LogD (pH = 7.4): 1.2662302
• Log P: 1.2662302
• Molar Refractivity: 34.0816 cm^3
• Polarizability: 13.792176 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-94°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%