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Molecule
Ethyl Α-Acetylbenzeneacetate
CAS: 5413-05-8 · C12H14O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5413-05-8
- Molecular Formula
- C12H14O3
- Molecular Mass
- 206.24 g/mol
Identifiers
CAS Registry Number
5413-05-8
SMILES
CCOC(=O)C(C(C)=O)c1ccccc1
InChI Key
PWRUKIPYVGHRFL-UHFFFAOYSA-N
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
Names and Synonyms
- Ethyl Α-Acetylbenzeneacetate Common Name
- 3-Oxo-2-phenylbutyric acid ethyl ester Synonym
- Benzeneacetic acid, α-acetyl-, ethyl ester Synonym
- Acetoacetic acid, 2-phenyl-, ethyl ester Synonym
- Acetoacetic acid, phenyl-, ethyl ester Synonym
- Ethyl α-acetylbenzeneacetate Synonym
- Ethyl 2-phenylacetoacetate Synonym
- Ethyl α-phenylacetoacetate Synonym
- NSC 6389 Synonym
- Ethyl 3-oxo-2-phenylbutanoate 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 | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.096 g/cm3 @ 21 °C | 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 |
| 43.37 Ų | RDKit | |
| LogP | 1.9223000000000001 | RDKit |
| 1.9223 | RDKit | |
| Molar Refractivity | 56.497000000000035 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 | 144.5-145.5 °C @ 5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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.
External Resources
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Quick conversion
MW = 206.24 g/mol; density = 1.100 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H14O3.
