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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
Names and Synonyms:
Ethyl 2-Benzylacetoacetate
Benzenepropanoic acid, α-acetyl-, ethyl ester
Hydrocinnamic acid, α-acetyl-, ethyl ester
Ethyl 2-acetyl-3-phenylpropionate
Ethyl α-acetylhydrocinnamate
Ethyl 2-benzylacetoacetate
Ethyl α-benzylacetoacetate
Ethyl 2-benzylacetylacetate
Ethyl 2-benzyl-3-oxobutanoate
Ethyl 2-acetyl-3-phenylpropanoate
Ethyl 2-benzyl-3-oxobutyrate
α-Acetylbenzenepropanoic acid ethyl ester
NSC 60581
2-Benzyl-3-oxobutanoic acid ethyl ester
2-Benzyl-3-oxo-butyric acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)C(Cc1ccccc1)C(C)=O
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
Key Properties
Boiling Point
276 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 220.27 g/mol | CAS Common Chemistry |
| 220.268 g/mol | RDKit | |
| 220.109944372 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 |
| LogP | 1.9974 | RDKit |
| Molar Refractivity | 60.95000000000004 | RDKit |
