Back to Search
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
Names and Synonyms:
Ethyl Benzoylacetate
Benzenepropanoic acid, β-oxo-, ethyl ester
Acetic acid, benzoyl-, ethyl ester
Benzoylacetic acid ethyl ester
Ethyl benzoylacetate
Ethyl β-oxobenzenepropanoate
1-Ethoxy-3-phenylpropane-1,3-dione
Ethyl 3-oxo-3-phenylpropanoate
Ethyl 3-oxo-3-phenylpropionate
β-Oxobenzenepropanoic acid ethyl ester
3-Oxo-3-phenylpropionic acid ethyl ester
NSC 227214
NSC 6774
3-Oxo-3-phenylpropanoic acid ethyl ester
Ethyl 2-benzoylacetate
Ethyl 3-phenyl-3-oxopropanoate
3-Phenyl-3-oxopropanoic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)CC(=O)c1ccccc1
InChI:
InChI=1S/C11H12O3/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
Key Properties
Boiling Point
167 °C
CAS Common Chemistry
Melting Point
<0 °C
CAS Common Chemistry
Density
0.97 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 | 192.21 g/mol | CAS Common Chemistry |
| 192.21400000000003 g/mol | RDKit | |
| 192.078644244 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.9678 g/cm3 @ Temp: 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 |
| LogP | 1.8225 | RDKit |
| Molar Refractivity | 52.02250000000003 | RDKit |
