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Ethyl Α-Acetylbenzeneacetate
CAS: 5413-05-8 | C12H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5413-05-8
Molecular Formula:
C12H14O3
Molecular Mass:
206.24 g/mol
Names and Synonyms:
Ethyl Α-Acetylbenzeneacetate
3-Oxo-2-phenylbutyric acid ethyl ester
Benzeneacetic acid, α-acetyl-, ethyl ester
Acetoacetic acid, 2-phenyl-, ethyl ester
Acetoacetic acid, phenyl-, ethyl ester
Ethyl α-acetylbenzeneacetate
Ethyl 2-phenylacetoacetate
Ethyl α-phenylacetoacetate
NSC 6389
Ethyl 3-oxo-2-phenylbutanoate
Identifiers:
SMILES:
CCOC(=O)C(C(C)=O)c1ccccc1
InChI:
InChI=1S/C12H14O3/c1-3-15-12(14)11(9(2)13)10-7-5-4-6-8-10/h4-8,11H,3H2,1-2H3
Key Properties
Boiling Point
144.5-145.5 °C @ Press: 5 Torr
CAS Common Chemistry
Density
1.10 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 | 206.24 g/mol | CAS Common Chemistry |
| 206.241 g/mol | RDKit | |
| 206.094294308 g/mol | RDKit | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.096 g/cm3 @ Temp: 21 °C | CAS Common Chemistry | |
| Boiling Point | 144.5-145.5 °C @ Press: 5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(C=1C=CC=CC1)C(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H14O3/c1-3-15-12(14)11(9(2)13)10-7-5-4-6-8-10/h4-8,11H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PWRUKIPYVGHRFL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl α-acetylbenzeneacetate | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 1.9223000000000001 | RDKit |
| Molar Refractivity | 56.497000000000035 | RDKit |
