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Molecule
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
Identifiers
CAS Registry Number
1603-79-8
SMILES
CCOC(=O)C(=O)c1ccccc1
InChI Key
QKLCQKPAECHXCQ-UHFFFAOYSA-N
InChI
InChI=1S/C10H10O3/c1-2-13-10(12)9(11)8-6-4-3-5-7-8/h3-7H,2H2,1H3
Names and Synonyms
- Ethyl Benzoylformate Synonym
- Benzeneacetic acid, α-oxo-, ethyl ester Synonym
- Glyoxylic acid, phenyl-, ethyl ester Synonym
- Ethyl phenylglyoxylate Synonym
- Ethyl benzoylformate Synonym
- Ethyl oxophenylacetate Synonym
- Ethyl 2-oxo-2-phenylacetate Synonym
- Ethyl α-oxobenzeneacetate Synonym
- Phenylglyoxylic acid ethyl ester Synonym
- α-Oxobenzeneacetic acid ethyl ester Synonym
- NSC 6766 Synonym
- 2-Oxo-2-phenylacetic acid ethyl ester Synonym
- Ethyl 2-phenyl-2-oxoacetate Synonym
- 2-Phenyl-2-oxoacetic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.19 g/mol | CAS Common Chemistry |
| 178.187 g/mol | RDKit | |
| Density | 1.13 g/cm³ | CAS Common Chemistry |
| 1.1255 g/cm3 @ 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 |
| 43.37 Ų | RDKit | |
| LogP | 1.4324000000000001 | RDKit |
| 1.4324 | RDKit | |
| 1.36 | chempirical lib | |
| Molar Refractivity | 47.405500000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 178.06299418 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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20
0 ppm
| 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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Quick conversion
MW = 178.19 g/mol; density = 1.130 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H10O3.
