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Ethyl 2-Chloroacetoacetate
CAS: 609-15-4 | C6H9ClO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
609-15-4
Molecular Formula:
C6H9ClO3
Molecular Mass:
164.59 g/mol
Names and Synonyms:
Ethyl 2-Chloroacetoacetate
Butanoic acid, 2-chloro-3-oxo-, ethyl ester
Acetoacetic acid, 2-chloro-, ethyl ester
Ethyl 2-chloracetoacetate
Ethyl α-chloroacetoacetate
Ethyl 2-chloroacetoacetate
2-Chloroacetoacetic acid ethyl ester
2-Chloro-3-oxobutyric acid ethyl ester
Ethyl 2-chloro-3-oxobutanoate
2-Chloro-3-oxobutanoic acid ethyl ester
Ethyl 2-chloro-3-oxobutyrate
Ethyl α-chloroacetylacetate
A 21960
NSC 78426
Identifiers:
SMILES:
CCOC(=O)C(Cl)C(C)=O
InChI:
InChI=1S/C6H9ClO3/c1-3-10-6(9)5(7)4(2)8/h5H,3H2,1-2H3
Key Properties
Boiling Point
88-89 °C @ Press: 11 Torr
CAS Common Chemistry
Density
1.17 g/cm³
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 | 164.59 g/mol | CAS Common Chemistry |
| 164.588 g/mol | RDKit | |
| 164.024021828 g/mol | RDKit | |
| Density | 1.17 g/cm³ | CAS Common Chemistry |
| 1.172 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 88-89 °C @ Press: 11 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(Cl)C(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H9ClO3/c1-3-10-6(9)5(7)4(2)8/h5H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RDULEYWUGKOCMR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 2-chloroacetoacetate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 0.7459 | RDKit |
| Molar Refractivity | 36.955000000000005 | RDKit |
