1-[4-(oxan-4-yloxy)phenyl]ethan-1-one

• ChemBase ID: 235490
• Molecular Formular: C13H16O3
• Molecular Mass: 220.26434
• Monoisotopic Mass: 220.10994437
• SMILES: C(=O)(c1ccc(OC2CCOCC2)cc1)C
• Canonical SMILES: CC(=O)c1ccc(cc1)OC1CCOCC1
• InChI: InChI=1S/C13H16O3/c1-10(14)11-2-4-12(5-3-11)16-13-6-8-15-9-7-13/h2-5,13H,6-9H2,1H3
• InChIKey: JMQNESXNIBJRFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(oxan-4-yloxy)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(oxan-4-yloxy)phenyl]ethanone
• Synonyms: 1-[4-(oxan-4-yloxy)phenyl]ethan-1-one

Database IDs

• MDL Number: MFCD14614983
• PubChem SID: 164291400
• PubChem CID: 61288786

CALCULATED PROPERTIES

• Acid pKa: 16.272394
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3344082
• LogD (pH = 7.4): 1.3344082
• Log P: 1.3344082
• Molar Refractivity: 61.3995 cm^3
• Polarizability: 23.909296 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C
• Hydrophobicity(logP): 1.433

Product Information

• Purity: 95%