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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
Names and Synonyms:
Ethyl 2-Methyl-Β-Oxobenzenepropanoate
Benzenepropanoic acid, 2-methyl-β-oxo-, ethyl ester
Ethyl 2-methyl-β-oxobenzenepropanoate
Ethyl 2-methylbenzoylacetate
Ethyl o-methylbenzoylacetate
Ethyl o-toluoylacetate
Ethyl 3-(2-methylphenyl)-3-oxopropanoate
Ethyl 2-(2-methylbenzoyl)acetate
Ethyl 3-oxo-3-(o-tolyl)propanoate
3-(2-Methylphenyl)-3-oxopropanoic acid ethyl ester
3-Oxo-3-o-tolyl-propionic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)CC(=O)c1ccccc1C
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
Key Properties
Boiling Point
103-105 °C @ Press: 0.4 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| 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.
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 | 103-105 °C @ Press: 0.4 Torr | CAS Common Chemistry |
| 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 |
| LogP | 2.1309199999999997 | RDKit |
| Molar Refractivity | 56.75950000000003 | RDKit |
