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Molecule
Ethyl 2-Benzylacetoacetate
CAS: 620-79-1 · C13H16O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 620-79-1
- Molecular Formula
- C13H16O3
- Molecular Mass
- 220.27 g/mol
Identifiers
CAS Registry Number
620-79-1
SMILES
CCOC(=O)C(Cc1ccccc1)C(C)=O
InChI Key
XDWQYMXQMNUWID-UHFFFAOYSA-N
InChI
InChI=1S/C13H16O3/c1-3-16-13(15)12(10(2)14)9-11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3
Names and Synonyms
- Ethyl 2-Benzylacetoacetate Synonym
- Benzenepropanoic acid, α-acetyl-, ethyl ester Synonym
- Hydrocinnamic acid, α-acetyl-, ethyl ester Synonym
- Ethyl 2-acetyl-3-phenylpropionate Synonym
- Ethyl α-acetylhydrocinnamate Synonym
- Ethyl 2-benzylacetoacetate Synonym
- Ethyl α-benzylacetoacetate Synonym
- Ethyl 2-benzylacetylacetate Synonym
- Ethyl 2-benzyl-3-oxobutanoate Synonym
- Ethyl 2-acetyl-3-phenylpropanoate Synonym
- Ethyl 2-benzyl-3-oxobutyrate Synonym
- α-Acetylbenzenepropanoic acid ethyl ester Synonym
- NSC 60581 Synonym
- 2-Benzyl-3-oxobutanoic acid ethyl ester Synonym
- 2-Benzyl-3-oxo-butyric acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 220.27 g/mol | CAS Common Chemistry |
| 220.268 g/mol | RDKit | |
| Boiling Point | 276 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(C(=O)C)CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H16O3/c1-3-16-13(15)12(10(2)14)9-11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XDWQYMXQMNUWID-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 2-benzylacetoacetate | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 1.9974 | RDKit |
| Molar Refractivity | 60.95000000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3846 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 220.109944372 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 220.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H16O3.
