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Ethyl 4-(Phenylmethoxy)Benzoate
CAS: 56441-55-5 | C16H16O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
56441-55-5
Molecular Formula:
C16H16O3
Molecular Mass:
256.30 g/mol
Names and Synonyms:
Ethyl 4-(Phenylmethoxy)Benzoate
Benzoic acid, 4-(phenylmethoxy)-, ethyl ester
Benzoic acid, p-(benzyloxy)-, ethyl ester
Ethyl 4-(phenylmethoxy)benzoate
[4-(Ethoxycarbonyl)phenoxy]phenylmethane
BRL 10894
Ethyl 4-benzyloxybenzoate
Ethyl p-benzyloxybenzoate
Identifiers:
SMILES:
CCOC(=O)c1ccc(OCc2ccccc2)cc1
InChI:
InChI=1S/C16H16O3/c1-2-18-16(17)14-8-10-15(11-9-14)19-12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3
Key Properties
Melting Point
44 °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 | 256.30 g/mol | CAS Common Chemistry |
| 256.301 g/mol | RDKit | |
| 256.10994437200003 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1=CC=C(OCC=2C=CC=CC2)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H16O3/c1-2-18-16(17)14-8-10-15(11-9-14)19-12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UMOKJIWMQFEFJE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 44 °C | CAS Common Chemistry |
| Name | Ethyl 4-(phenylmethoxy)benzoate | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 3.442300000000002 | RDKit |
| Molar Refractivity | 73.17250000000004 | RDKit |
