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Molecule
Ethyl 4-(Phenylmethoxy)Benzoate
CAS: 56441-55-5 · C16H16O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 56441-55-5
- Molecular Formula
- C16H16O3
- Molecular Mass
- 256.30 g/mol
Identifiers
CAS Registry Number
56441-55-5
SMILES
CCOC(=O)c1ccc(OCc2ccccc2)cc1
InChI Key
UMOKJIWMQFEFJE-UHFFFAOYSA-N
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
Names and Synonyms
- Ethyl 4-(Phenylmethoxy)Benzoate Synonym
- Benzoic acid, 4-(phenylmethoxy)-, ethyl ester Synonym
- Benzoic acid, p-(benzyloxy)-, ethyl ester Synonym
- Ethyl 4-(phenylmethoxy)benzoate Synonym
- [4-(Ethoxycarbonyl)phenoxy]phenylmethane Synonym
- BRL 10894 Synonym
- Ethyl 4-benzyloxybenzoate Synonym
- Ethyl p-benzyloxybenzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 256.30 g/mol | CAS Common Chemistry |
| 256.301 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 |
| 3.4423 | RDKit | |
| Molar Refractivity | 73.17250000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1875 | RDKit |
| 0.19 | chempirical lib | |
| Exact Mass | 256.10994437200003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
External Resources
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MW = 256.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H16O3.
