2,2-dimethyl-5-phenyloxolan-3-one

• ChemBase ID: 310576
• Molecular Formular: C12H14O2
• Molecular Mass: 190.23836
• Monoisotopic Mass: 190.09937969
• SMILES: O1C(C(=O)CC1c1ccccc1)(C)C
• Canonical SMILES: O=C1CC(OC1(C)C)c1ccccc1
• InChI: InChI=1S/C12H14O2/c1-12(2)11(13)8-10(14-12)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3
• InChIKey: BPOHJJWGUCBNFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-5-phenyloxolan-3-one
• IUPAC Traditional name: 2,2-dimethyl-5-phenyloxolan-3-one
• Synonyms: 2,2-dimethyl-5-phenyldihydrofuran-3(2H)-one

Database IDs

• CAS Number: 63678-00-2
• MDL Number: MFCD00463229

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6562703
• LogD (pH = 7.4): 2.6562703
• Log P: 2.6562703
• Molar Refractivity: 54.2785 cm^3
• Polarizability: 21.406956 Å^3
• Polar Surface Area: 26.3 Å^2