1-[3-(benzyloxy)-4-methoxyphenyl]ethan-1-one

• ChemBase ID: 161812
• Molecular Formular: C16H16O3
• Molecular Mass: 256.29644
• Monoisotopic Mass: 256.10994437
• SMILES: c1(c(ccc(c1)C(=O)C)OC)OCc1ccccc1
• Canonical SMILES: COc1ccc(cc1OCc1ccccc1)C(=O)C
• InChI: InChI=1S/C16H16O3/c1-12(17)14-8-9-15(18-2)16(10-14)19-11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3
• InChIKey: KENKREVUSRTHDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(benzyloxy)-4-methoxyphenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-(benzyloxy)-4-methoxyphenyl]ethanone
• Synonyms: 1-[3-Methoxy-4-(phenylmethoxy)phenyl]ethanone; 4'-(Benzyloxy)-3'-methoxy-acetophenone; Acetovanillone benzyl ether; NSC 201234; 1-(4-Benzyloxy-3-methoxyphenyl)ethanone

Database IDs

• CAS Number: 1835-11-6
• PubChem SID: 162255947
• PubChem CID: 307190

CALCULATED PROPERTIES

• Acid pKa: 16.14258
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.940024
• LogD (pH = 7.4): 2.940024
• Log P: 2.940024
• Molar Refractivity: 73.9998 cm^3
• Polarizability: 28.68959 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Pale Yellow Solid

DETAILS

Toronto Research Chemicals - B286545

Intermediate in the preparation of Epinephrine metabolites

REFERENCES

• Mizuta, H., et al.: Bioorg. Med. Chem., 10, 675 (2002)