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Ethyl Benzoylformate
CAS: 1603-79-8 | C10H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1603-79-8
Molecular Formula:
C10H10O3
Molecular Mass:
178.19 g/mol
Names and Synonyms:
Ethyl Benzoylformate
Benzeneacetic acid, α-oxo-, ethyl ester
Glyoxylic acid, phenyl-, ethyl ester
Ethyl phenylglyoxylate
Ethyl benzoylformate
Ethyl oxophenylacetate
Ethyl 2-oxo-2-phenylacetate
Ethyl α-oxobenzeneacetate
Phenylglyoxylic acid ethyl ester
α-Oxobenzeneacetic acid ethyl ester
NSC 6766
2-Oxo-2-phenylacetic acid ethyl ester
Ethyl 2-phenyl-2-oxoacetate
2-Phenyl-2-oxoacetic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)C(=O)c1ccccc1
InChI:
InChI=1S/C10H10O3/c1-2-13-10(12)9(11)8-6-4-3-5-7-8/h3-7H,2H2,1H3
Key Properties
Boiling Point
256.5 °C
CAS Common Chemistry
Density
1.13 g/cm³
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 | 178.19 g/mol | CAS Common Chemistry |
| 178.187 g/mol | RDKit | |
| 178.06299418 g/mol | RDKit | |
| Density | 1.13 g/cm³ | CAS Common Chemistry |
| 1.1255 g/cm3 @ Temp: 13.35 °C | CAS Common Chemistry | |
| Boiling Point | 256.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(=O)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O3/c1-2-13-10(12)9(11)8-6-4-3-5-7-8/h3-7H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QKLCQKPAECHXCQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl benzoylformate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 1.4324000000000001 | RDKit |
| Molar Refractivity | 47.405500000000025 | RDKit |
