4-(4-methoxybenzoyl)oxane

• ChemBase ID: 245779
• Molecular Formular: C13H16O3
• Molecular Mass: 220.26434
• Monoisotopic Mass: 220.10994437
• SMILES: C(=O)(c1ccc(cc1)OC)C1CCOCC1
• Canonical SMILES: COc1ccc(cc1)C(=O)C1CCOCC1
• InChI: InChI=1S/C13H16O3/c1-15-12-4-2-10(3-5-12)13(14)11-6-8-16-9-7-11/h2-5,11H,6-9H2,1H3
• InChIKey: IINOPBXHLGRRGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxybenzoyl)oxane
• IUPAC Traditional name: 4-(4-methoxybenzoyl)oxane
• Synonyms: 4-(4-methoxybenzoyl)oxane

Database IDs

• MDL Number: MFCD17243716
• PubChem SID: 164301689
• PubChem CID: 62906526

CALCULATED PROPERTIES

• Acid pKa: 15.218745
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7942278
• LogD (pH = 7.4): 1.7942278
• Log P: 1.7942278
• Molar Refractivity: 61.6747 cm^3
• Polarizability: 23.909254 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 1.433

Product Information

• Purity: 95%