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Molecule
Ethyl Benzilate
CAS: 52182-15-7 · C16H16O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 52182-15-7
- Molecular Formula
- C16H16O3
- Molecular Mass
- 256.30 g/mol
Identifiers
CAS Registry Number
52182-15-7
SMILES
CCOC(=O)C(O)(c1ccccc1)c1ccccc1
InChI Key
AIPVNQQMYPWQSX-UHFFFAOYSA-N
InChI
InChI=1S/C16H16O3/c1-2-19-15(17)16(18,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,18H,2H2,1H3
Names and Synonyms
- Ethyl Benzilate Common Name
- Benzeneacetic acid, α-hydroxy-α-phenyl-, ethyl ester Synonym
- Benzilic acid, ethyl ester Synonym
- Ethyl diphenylglycolate Synonym
- Ethyl benzilate Synonym
- Ethyl α-phenylmandelate Synonym
- NSC 62707 Synonym
- Ethyl 2-hydroxy-2,2-diphenylacetate 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)C(O)(C=1C=CC=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C16H16O3/c1-2-19-15(17)16(18,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,18H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AIPVNQQMYPWQSX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 34 °C | CAS Common Chemistry |
| Name | Ethyl benzilate | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 2.4856000000000007 | RDKit |
| 2.4856 | RDKit | |
| 2.68 | chempirical lib | |
| Molar Refractivity | 72.51580000000004 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 |
| Boiling Point | 105 °C @ 0.02 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
