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Molecule
1-[3,5-Bis(Phenylmethoxy)Phenyl]Ethanone
CAS: 28924-21-2 · C22H20O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 28924-21-2
- Molecular Formula
- C22H20O3
- Molecular Mass
- 332.40 g/mol
Identifiers
CAS Registry Number
28924-21-2
SMILES
CC(=O)c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1
InChI Key
KOJXGMJOTRYLBD-UHFFFAOYSA-N
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
Names and Synonyms
- 1-[3,5-Bis(Phenylmethoxy)Phenyl]Ethanone Systematic Name
- Ethanone, 1-[3,5-bis(phenylmethoxy)phenyl]- Synonym
- Acetophenone, 3′,5′-bis(benzyloxy)- Synonym
- 1-[3,5-Bis(phenylmethoxy)phenyl]ethanone Synonym
- 3′,5′-Bis(benzyloxy)acetophenone Synonym
- 3′,5′-Dibenzyloxyacetophenone Synonym
- 1-[3,5-Bis(benzyloxy)phenyl]ethanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 332.40 g/mol | CAS Common Chemistry |
| 332.399 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=C(OCC=2C=CC=CC2)C=C(OCC=3C=CC=CC3)C1)C | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=KOJXGMJOTRYLBD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 62 °C | CAS Common Chemistry |
| Name | 1-[3,5-Bis(phenylmethoxy)phenyl]ethanone | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 5.047200000000005 | RDKit |
| 5.0472 | RDKit | |
| Molar Refractivity | 97.99450000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1364 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 332.14124449999997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 332.40 g/mol. Edit any field — others recompute live.
