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Molecule
Ethyl 2-Methyl-Β-Oxobenzenepropanoate
CAS: 51725-82-7 · C12H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 51725-82-7
- Molecular Formula
- C12H14O3
- Molecular Mass
- 206.24 g/mol
Identifiers
CAS Registry Number
51725-82-7
SMILES
CCOC(=O)CC(=O)c1ccccc1C
InChI Key
UNULPFKXRJPSCO-UHFFFAOYSA-N
InChI
InChI=1S/C12H14O3/c1-3-15-12(14)8-11(13)10-7-5-4-6-9(10)2/h4-7H,3,8H2,1-2H3
Names and Synonyms
- Ethyl 2-Methyl-Β-Oxobenzenepropanoate Common Name
- Benzenepropanoic acid, 2-methyl-β-oxo-, ethyl ester Synonym
- Ethyl 2-methyl-β-oxobenzenepropanoate Synonym
- Ethyl 2-methylbenzoylacetate Synonym
- Ethyl o-methylbenzoylacetate Synonym
- Ethyl o-toluoylacetate Synonym
- Ethyl 3-(2-methylphenyl)-3-oxopropanoate Synonym
- Ethyl 2-(2-methylbenzoyl)acetate Synonym
- Ethyl 3-oxo-3-(o-tolyl)propanoate Synonym
- 3-(2-Methylphenyl)-3-oxopropanoic acid ethyl ester Synonym
- 3-Oxo-3-o-tolyl-propionic 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)CC(=O)C=1C=CC=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C12H14O3/c1-3-15-12(14)8-11(13)10-7-5-4-6-9(10)2/h4-7H,3,8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UNULPFKXRJPSCO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 2-methyl-β-oxobenzenepropanoate | 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 |
| 43.37 Ų | RDKit | |
| LogP | 2.1309199999999997 | RDKit |
| 2.1309 | RDKit | |
| 2.14 | chempirical lib | |
| Molar Refractivity | 56.75950000000003 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 | 103-105 °C @ 0.4 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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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MW = 206.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H14O3.
