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Molecule
Ethyl Benzoylacetate
CAS: 94-02-0 · C11H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 94-02-0
- Molecular Formula
- C11H12O3
- Molecular Mass
- 192.21 g/mol
Identifiers
CAS Registry Number
94-02-0
SMILES
CCOC(=O)CC(=O)c1ccccc1
InChI Key
GKKZMYDNDDMXSE-UHFFFAOYSA-N
InChI
InChI=1S/C11H12O3/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
Names and Synonyms
- Ethyl Benzoylacetate Synonym
- Benzenepropanoic acid, β-oxo-, ethyl ester Synonym
- Acetic acid, benzoyl-, ethyl ester Synonym
- Benzoylacetic acid ethyl ester Synonym
- Ethyl benzoylacetate Synonym
- Ethyl β-oxobenzenepropanoate Synonym
- 1-Ethoxy-3-phenylpropane-1,3-dione Synonym
- Ethyl 3-oxo-3-phenylpropanoate Synonym
- Ethyl 3-oxo-3-phenylpropionate Synonym
- β-Oxobenzenepropanoic acid ethyl ester Synonym
- 3-Oxo-3-phenylpropionic acid ethyl ester Synonym
- NSC 227214 Synonym
- NSC 6774 Synonym
- 3-Oxo-3-phenylpropanoic acid ethyl ester Synonym
- Ethyl 2-benzoylacetate Synonym
- Ethyl 3-phenyl-3-oxopropanoate Synonym
- 3-Phenyl-3-oxopropanoic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.21 g/mol | CAS Common Chemistry |
| 192.21400000000003 g/mol | RDKit | |
| 192.214 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.9678 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Boiling Point | 167 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)CC(=O)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H12O3/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GKKZMYDNDDMXSE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <0 °C | CAS Common Chemistry |
| Name | Ethyl benzoylacetate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 1.8225 | RDKit |
| 1.75 | chempirical lib | |
| Molar Refractivity | 52.02250000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 192.078644244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
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 = 192.21 g/mol; density = 0.970 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H12O3.
