2,6-dimethyloxan-4-one

• ChemBase ID: 92453
• Molecular Formular: C7H12O2
• Molecular Mass: 128.16898
• Monoisotopic Mass: 128.08372962
• SMILES: O1C(CC(=O)CC1C)C
• Canonical SMILES: CC1OC(C)CC(=O)C1
• InChI: InChI=1S/C7H12O2/c1-5-3-7(8)4-6(2)9-5/h5-6H,3-4H2,1-2H3
• InChIKey: FZXBJPDVINOGBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyloxan-4-one
• IUPAC Traditional name: 2,6-dimethyloxan-4-one
• Synonyms: 2,6-dimethyloxan-4-one; 2,6-Dimethyl-tetrahydro-pyran-4-one; 2,6-Dimethyl-4-oxotetrahydro-2H-pyran; 2,6-Dimethyltetrahydro-4H-pyran-4-one 97%

Database IDs

• CAS Number: 1073-79-6
• MDL Number: MFCD01693965
• PubChem SID: 162079151
• PubChem CID: 70626

CALCULATED PROPERTIES

• Acid pKa: 18.407093
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9406628
• LogD (pH = 7.4): 0.9406628
• Log P: 0.9406628
• Molar Refractivity: 34.3255 cm^3
• Polarizability: 13.668409 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.581

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 97%