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Molecule
4-Benzyloxyacetophenone
CAS: 54696-05-8 · C15H14O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 54696-05-8
- Molecular Formula
- C15H14O2
- Molecular Mass
- 226.27 g/mol
Identifiers
CAS Registry Number
54696-05-8
SMILES
CC(=O)c1ccc(OCc2ccccc2)cc1
InChI Key
MKYMYZJJFMPDOA-UHFFFAOYSA-N
InChI
InChI=1S/C15H14O2/c1-12(16)14-7-9-15(10-8-14)17-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3
Names and Synonyms
- 4-Benzyloxyacetophenone Systematic Name
- Ethanone, 1-[4-(phenylmethoxy)phenyl]- Synonym
- Acetophenone, 4′-(benzyloxy)- Synonym
- 1-[4-(Phenylmethoxy)phenyl]ethanone Synonym
- 4-Benzyloxyacetophenone Synonym
- p-(Benzyloxy)acetophenone Synonym
- p-(Phenylmethoxy)acetophenone Synonym
- 4-Acetylphenyl benzyl ether Synonym
- 4′-Benzyloxyacetophenone Synonym
- NSC 56945 Synonym
- 1-(4-Benzyloxyphenyl)ethanone Synonym
- 1-(4-(Benzyloxy)phenyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.27 g/mol | CAS Common Chemistry |
| 226.275 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(OCC=2C=CC=CC2)C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H14O2/c1-12(16)14-7-9-15(10-8-14)17-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MKYMYZJJFMPDOA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 93 °C | CAS Common Chemistry |
| Name | 4-Benzyloxyacetophenone | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.468200000000002 | RDKit |
| 3.4682 | RDKit | |
| Molar Refractivity | 67.22050000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 226.099379688 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 |
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200 ppm
180
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0 ppm
| 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.
External Resources
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MW = 226.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H14O2.
