1-[4-(2-methoxyethoxy)phenyl]ethan-1-one

• ChemBase ID: 258782
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: C(=O)(c1ccc(cc1)OCCOC)C
• Canonical SMILES: COCCOc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C11H14O3/c1-9(12)10-3-5-11(6-4-10)14-8-7-13-2/h3-6H,7-8H2,1-2H3
• InChIKey: GLPSAHHQQBCBEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-methoxyethoxy)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(2-methoxyethoxy)phenyl]ethanone
• Synonyms: 1-[4-(2-methoxyethoxy)phenyl]ethan-1-one

Database IDs

• MDL Number: MFCD09944383
• PubChem SID: 164314692
• PubChem CID: 12081724

CALCULATED PROPERTIES

• Acid pKa: 16.273432
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3262466
• LogD (pH = 7.4): 1.3262466
• Log P: 1.3262466
• Molar Refractivity: 53.9675 cm^3
• Polarizability: 20.955694 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38 - 40°C
• Hydrophobicity(logP): 1.551

Product Information

• Purity: 95%