3,3-dimethyloxan-2-one

• ChemBase ID: 801012
• Molecular Formular: C7H12O2
• Molecular Mass: 128.16898
• Monoisotopic Mass: 128.08372962
• SMILES: O1C(=O)C(CCC1)(C)C
• Canonical SMILES: O=C1OCCCC1(C)C
• InChI: InChI=1S/C7H12O2/c1-7(2)4-3-5-9-6(7)8/h3-5H2,1-2H3
• InChIKey: CJNWCYZELLHABH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyloxan-2-one
• IUPAC Traditional name: 3,3-dimethyloxan-2-one
• Synonyms: 3,3-Dimethyl-tetrahydro-pyran-2-one

Database IDs

• CAS Number: 4830-05-1

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6931206
• LogD (pH = 7.4): 1.6931206
• Log P: 1.6931206
• Molar Refractivity: 33.9846 cm^3
• Polarizability: 13.668409 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%