2-(oxolan-3-yl)-1-phenylethan-1-one

• ChemBase ID: 243116
• Molecular Formular: C12H14O2
• Molecular Mass: 190.23836
• Monoisotopic Mass: 190.09937969
• SMILES: C(=O)(CC1COCC1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)CC1COCC1
• InChI: InChI=1S/C12H14O2/c13-12(8-10-6-7-14-9-10)11-4-2-1-3-5-11/h1-5,10H,6-9H2
• InChIKey: WGYHAJIITHPZLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxolan-3-yl)-1-phenylethan-1-one
• IUPAC Traditional name: 2-(oxolan-3-yl)-1-phenylethanone
• Synonyms: 2-(oxolan-3-yl)-1-phenylethan-1-one

Database IDs

• MDL Number: MFCD21923241
• PubChem SID: 164299026
• PubChem CID: 71757170

CALCULATED PROPERTIES

• Acid pKa: 15.659632
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7738857
• LogD (pH = 7.4): 1.7738857
• Log P: 1.7738857
• Molar Refractivity: 55.1086 cm^3
• Polarizability: 21.391281 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.403

Product Information

• Purity: 95%