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4-Benzyloxyacetophenone
CAS: 54696-05-8 | C15H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
54696-05-8
Molecular Formula:
C15H14O2
Molecular Mass:
226.27 g/mol
Names and Synonyms:
4-Benzyloxyacetophenone
Ethanone, 1-[4-(phenylmethoxy)phenyl]-
Acetophenone, 4′-(benzyloxy)-
1-[4-(Phenylmethoxy)phenyl]ethanone
4-Benzyloxyacetophenone
p-(Benzyloxy)acetophenone
p-(Phenylmethoxy)acetophenone
4-Acetylphenyl benzyl ether
4′-Benzyloxyacetophenone
NSC 56945
1-(4-Benzyloxyphenyl)ethanone
1-(4-(Benzyloxy)phenyl)ethan-1-one
Identifiers:
SMILES:
CC(=O)c1ccc(OCc2ccccc2)cc1
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
Key Properties
Melting Point
93 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.27 g/mol | CAS Common Chemistry |
| 226.275 g/mol | RDKit | |
| 226.099379688 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 |
| Molar Refractivity | 67.22050000000003 | RDKit |
