1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethan-1-one

• ChemBase ID: 258631
• Molecular Formular: C12H16O4
• Molecular Mass: 224.25304
• Monoisotopic Mass: 224.10485899
• SMILES: c1(cc(c(cc1)OCCOC)OC)C(=O)C
• Canonical SMILES: COCCOc1ccc(cc1OC)C(=O)C
• InChI: InChI=1S/C12H16O4/c1-9(13)10-4-5-11(12(8-10)15-3)16-7-6-14-2/h4-5,8H,6-7H2,1-3H3
• InChIKey: VOCYQUPSLZKLLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethanone
• Synonyms: 1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethan-1-one

Database IDs

• MDL Number: MFCD09929020
• PubChem SID: 164314541
• PubChem CID: 10632899

CALCULATED PROPERTIES

• Acid pKa: 16.139748
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1685753
• LogD (pH = 7.4): 1.1685753
• Log P: 1.1685753
• Molar Refractivity: 60.4307 cm^3
• Polarizability: 23.489552 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C
• Hydrophobicity(logP): 1.094

Product Information

• Purity: 95%