1-[3-(1,3-dioxolan-2-yl)phenyl]ethan-1-one

• ChemBase ID: 796760
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: C(=O)(C)c1cc(ccc1)C1OCCO1
• Canonical SMILES: CC(=O)c1cccc(c1)C1OCCO1
• InChI: InChI=1S/C11H12O3/c1-8(12)9-3-2-4-10(7-9)11-13-5-6-14-11/h2-4,7,11H,5-6H2,1H3
• InChIKey: QFJWGOCXVSQXTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1,3-dioxolan-2-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-(1,3-dioxolan-2-yl)phenyl]ethanone
• Synonyms: 1-(3-(1,3-Dioxolan-2-yl)phenyl)ethanone; 1-[3-(1,3-DIOXOLAN-2-YL)PHENYL]ETHANONE

Database IDs

• CAS Number: 153329-05-6

CALCULATED PROPERTIES

• Acid pKa: 16.015512
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5140477
• LogD (pH = 7.4): 1.5140477
• Log P: 1.5140477
• Molar Refractivity: 51.84 cm^3
• Polarizability: 20.238462 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%