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

• ChemBase ID: 69126
• Molecular Formular: C16H16O3
• Molecular Mass: 256.29644
• Monoisotopic Mass: 256.10994437
• SMILES: C(=O)(C)c1cc(c(cc1)OCc1ccccc1)OC
• Canonical SMILES: COc1cc(ccc1OCc1ccccc1)C(=O)C
• InChI: InChI=1S/C16H16O3/c1-12(17)14-8-9-15(16(10-14)18-2)19-11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3
• InChIKey: HRUAWSQBQLYDKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(benzyloxy)-3-methoxyphenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(benzyloxy)-3-methoxyphenyl]ethanone
• Synonyms: 4'-Benzyloxy-3'-methoxyacetophenone; 1-(4-(Benzyloxy)-3-methoxyphenyl)ethanone; 4-苄氧基-3-甲氧基苯乙酮

Database IDs

• CAS Number: 1835-11-6
• MDL Number: MFCD00017326
• Beilstein Number: 1885776
• PubChem SID: 162034855
• PubChem CID: 99215

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.940024
• Log P: 2.940024
• Molar Refractivity: 73.9998 cm^3
• Polarizability: 28.689602 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 16.137428
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.940024

PROPERTIES

Physical Property

• Melting Point: 85-87°C

Safety Information

• Storage Warning: IRRITANT
• RTECS: AM5966000
• TSCA Listed: false; 否

Product Information

• Purity: 95+%; 98%