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Ethyl Benzilate
CAS: 52182-15-7 | C16H16O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
52182-15-7
Molecular Formula:
C16H16O3
Molecular Mass:
256.30 g/mol
Names and Synonyms:
Ethyl Benzilate
Benzeneacetic acid, α-hydroxy-α-phenyl-, ethyl ester
Benzilic acid, ethyl ester
Ethyl diphenylglycolate
Ethyl benzilate
Ethyl α-phenylmandelate
NSC 62707
Ethyl 2-hydroxy-2,2-diphenylacetate
Identifiers:
SMILES:
CCOC(=O)C(O)(c1ccccc1)c1ccccc1
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
Key Properties
Boiling Point
105 °C @ Press: 0.02 Torr
CAS Common Chemistry
Melting Point
34 °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 | |
| Boiling Point | 105 °C @ Press: 0.02 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 72.51580000000004 | RDKit |
