Back to Search
Molecule
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
Identifiers
CAS Registry Number
64920-29-2
SMILES
CCOC(=O)C(=O)CCc1ccccc1
InChI Key
STPXIOGYOLJXMZ-UHFFFAOYSA-N
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
Names and Synonyms
- Ethyl Α-Oxobenzenebutanoate Synonym
- Benzenebutanoic acid, α-oxo-, ethyl ester Synonym
- Ethyl α-oxobenzenebutanoate Synonym
- Ethyl 4-phenyl-2-oxobutanoate Synonym
- Ethyl 4-phenyl-2-ketobutyrate Synonym
- Ethyl 3-benzylpyruvate Synonym
- Ethyl 4-phenyl-2-oxobutyrate Synonym
- Ethyl benzylpyruvate Synonym
- Ethyl 2-oxo-4-phenylbutanoate Synonym
- 4-Phenyl-2-oxobutyric acid ethyl ester Synonym
- 2-Oxo-4-phenylbutyric acid ethyl ester Synonym
- Ethyl 2-oxo-4-phenylbutyrate Synonym
- 2-Oxo-4-phenylbutanoic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.24 g/mol | CAS Common Chemistry |
| 206.241 g/mol | RDKit | |
| 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 |
| 43.37 Ų | RDKit | |
| LogP | 1.7514 | RDKit |
| Molar Refractivity | 56.403000000000034 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 206.094294308 g/mol | RDKit |
| Boiling Point | 256-258 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 206.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H14O3.
