5-benzyl-5-methyloxolan-2-one

• ChemBase ID: 83463
• Molecular Formular: C12H14O2
• Molecular Mass: 190.23836
• Monoisotopic Mass: 190.09937969
• SMILES: O1C(Cc2ccccc2)(CCC1=O)C
• Canonical SMILES: O=C1CCC(O1)(C)Cc1ccccc1
• InChI: InChI=1S/C12H14O2/c1-12(8-7-11(13)14-12)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3
• InChIKey: KTESBYCRBWWQTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-5-methyloxolan-2-one
• IUPAC Traditional name: 5-benzyl-5-methyloxolan-2-one
• Synonyms: 5-Benzyl-5-methyldihydrofuran-2(3H)-one

Database IDs

• MDL Number: MFCD00101694
• PubChem SID: 162070581
• PubChem CID: 286528

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5030293
• LogD (pH = 7.4): 2.5030293
• Log P: 2.5030293
• Molar Refractivity: 53.9841 cm^3
• Polarizability: 21.411076 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 148-149°C/5mm

Safety Information

• Storage Warning: Harmful