1-[3,5-bis(benzyloxy)phenyl]ethan-1-one

• ChemBase ID: 89408
• Molecular Formular: C22H20O3
• Molecular Mass: 332.3924
• Monoisotopic Mass: 332.1412445
• SMILES: O=C(c1cc(cc(c1)OCc1ccccc1)OCc1ccccc1)C
• Canonical SMILES: CC(=O)c1cc(OCc2ccccc2)cc(c1)OCc1ccccc1
• InChI: InChI=1S/C22H20O3/c1-17(23)20-12-21(24-15-18-8-4-2-5-9-18)14-22(13-20)25-16-19-10-6-3-7-11-19/h2-14H,15-16H2,1H3
• InChIKey: KOJXGMJOTRYLBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3,5-bis(benzyloxy)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[3,5-bis(benzyloxy)phenyl]ethanone
• Synonyms: 3',5'-Dibenzyloxyacetophenone 98%; 3',5'-Dibenzyloxyacetophenone; 1-[3,5-Bis(benzyloxy)phenyl]ethanone; 3',5'-Bis(benzyloxy)acetophenone; 3',5'-Dibenzyloxyacetophenone; 3,5-Dibenzyloxyacetophenone; 3',5'-二苯甲氧基苯乙酮; 3,5-二苄氧基苯乙酮

Database IDs

• CAS Number: 28924-21-2
• EC Number: 249-315-7
• MDL Number: MFCD00004777
• PubChem SID: 24852887; 162076288
• PubChem CID: 120098

CALCULATED PROPERTIES

• Acid pKa: 15.805443
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.664497
• LogD (pH = 7.4): 4.664497
• Log P: 4.664497
• Molar Refractivity: 98.6124 cm^3
• Polarizability: 38.30093 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: 60-62 °C(lit.); 60-62°C; 60-64°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Irritant
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: (C6H5CH2O)2C6H3COCH3

DETAILS

Sigma Aldrich - 215341

Packaging
50 g in poly bottle