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Ethyl Α-Oxobenzenebutanoate
CAS: 64920-29-2 | C12H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
64920-29-2
Molecular Formula:
C12H14O3
Molecular Mass:
206.24 g/mol
Names and Synonyms:
Ethyl Α-Oxobenzenebutanoate
Benzenebutanoic acid, α-oxo-, ethyl ester
Ethyl α-oxobenzenebutanoate
Ethyl 4-phenyl-2-oxobutanoate
Ethyl 4-phenyl-2-ketobutyrate
Ethyl 3-benzylpyruvate
Ethyl 4-phenyl-2-oxobutyrate
Ethyl benzylpyruvate
Ethyl 2-oxo-4-phenylbutanoate
4-Phenyl-2-oxobutyric acid ethyl ester
2-Oxo-4-phenylbutyric acid ethyl ester
Ethyl 2-oxo-4-phenylbutyrate
2-Oxo-4-phenylbutanoic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)C(=O)CCc1ccccc1
InChI:
InChI=1S/C12H14O3/c1-2-15-12(14)11(13)9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
Key Properties
Boiling Point
256-258 °C @ Press: 760 Torr
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 | |
| Boiling Point | 256-258 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(=O)CCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H14O3/c1-2-15-12(14)11(13)9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=STPXIOGYOLJXMZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl α-oxobenzenebutanoate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 1.7514 | RDKit |
| Molar Refractivity | 56.403000000000034 | RDKit |
