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1-[3-(Phenylmethoxy)Phenyl]Ethanone
CAS: 34068-01-4 | C15H14O2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
34068-01-4
Molecular Formula:
C15H14O2
Molecular Mass:
226.27 g/mol
Names and Synonyms:
1-[3-(Phenylmethoxy)Phenyl]Ethanone
Ethanone, 1-[3-(phenylmethoxy)phenyl]-
Acetophenone, 3′-(benzyloxy)-
1-[3-(Phenylmethoxy)phenyl]ethanone
3′-(Benzyloxy)acetophenone
m-Benzyloxyacetophenone
3-Benzyloxyacetophenone
1-(3-Phenylmethoxyphenyl)ethanone
1-[3-(Benzyloxy)phenyl]ethanone
NSC 159118
1-[3-(Benzyloxy)phenyl]ethan-1-one
Identifiers:
SMILES:
CC(=O)c1cccc(OCc2ccccc2)c1
InChI:
InChI=1S/C15H14O2/c1-12(16)14-8-5-9-15(10-14)17-11-13-6-3-2-4-7-13/h2-10H,11H2,1H3
Key Properties
Boiling Point
165-170 °C @ Press: 0.5 Torr
CAS Common Chemistry
Melting Point
29-30 °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 |
| 226.27499999999998 g/mol | RDKit | |
| 226.099379688 g/mol | RDKit | |
| Boiling Point | 165-170 °C @ Press: 0.5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=C(OCC=2C=CC=CC2)C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H14O2/c1-12(16)14-8-5-9-15(10-14)17-11-13-6-3-2-4-7-13/h2-10H,11H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FGQMEAWGAUALJQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 29-30 °C | CAS Common Chemistry |
| Name | 1-[3-(Phenylmethoxy)phenyl]ethanone | 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 |
