2,2-dimethyloxan-4-one

• ChemBase ID: 19179
• Molecular Formular: C7H12O2
• Molecular Mass: 128.16898
• Monoisotopic Mass: 128.08372962
• SMILES: C1(CC(=O)CCO1)(C)C
• Canonical SMILES: O=C1CCOC(C1)(C)C
• InChI: InChI=1S/C7H12O2/c1-7(2)5-6(8)3-4-9-7/h3-5H2,1-2H3
• InChIKey: BWMNOXJVRHGUQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyloxan-4-one
• IUPAC Traditional name: 2,2-dimethyloxan-4-one
• Synonyms: 2,2-dimethyldihydro-2H-pyran-4(3H)-one; 2,2-Dimethyltetrahydropyran-4-one; 2,2-Dimethyltetrahydropyran-4-one; Tetrahydro-2,2-dimethyl-4H-pyran-4-one; 四氢-2 2-二甲基-4H-吡喃-4-酮

Database IDs

• CAS Number: 1194-16-7
• MDL Number: MFCD01549337
• PubChem SID: 160982486
• PubChem CID: 1738159

CALCULATED PROPERTIES

• Acid pKa: 18.253029
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.80466443
• LogD (pH = 7.4): 0.80466443
• Log P: 0.80466443
• Molar Refractivity: 34.5449 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

• Boiling Point: 60-64°C/8mm; 60-64°C/8mm

Safety Information

• Storage Warning: IRRITANT, KEEP COLD
• TSCA Listed: false; 否

Product Information

• Purity: 95%; 95+%; 98%