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Molecule
Ethyl 2-Chloroacetoacetate
CAS: 609-15-4 · C6H9ClO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 609-15-4
- Molecular Formula
- C6H9ClO3
- Molecular Mass
- 164.59 g/mol
Identifiers
CAS Registry Number
609-15-4
SMILES
CCOC(=O)C(Cl)C(C)=O
InChI Key
RDULEYWUGKOCMR-UHFFFAOYSA-N
InChI
InChI=1S/C6H9ClO3/c1-3-10-6(9)5(7)4(2)8/h5H,3H2,1-2H3
Names and Synonyms
- Ethyl 2-Chloroacetoacetate Common Name
- Butanoic acid, 2-chloro-3-oxo-, ethyl ester Synonym
- Acetoacetic acid, 2-chloro-, ethyl ester Synonym
- Ethyl 2-chloracetoacetate Synonym
- Ethyl α-chloroacetoacetate Synonym
- Ethyl 2-chloroacetoacetate Synonym
- 2-Chloroacetoacetic acid ethyl ester Synonym
- 2-Chloro-3-oxobutyric acid ethyl ester Synonym
- Ethyl 2-chloro-3-oxobutanoate Synonym
- 2-Chloro-3-oxobutanoic acid ethyl ester Synonym
- Ethyl 2-chloro-3-oxobutyrate Synonym
- Ethyl α-chloroacetylacetate Synonym
- A 21960 Synonym
- NSC 78426 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.59 g/mol | CAS Common Chemistry |
| 164.588 g/mol | RDKit | |
| 164.585 g/mol | chempirical lib | |
| Density | 1.17 g/cm³ | CAS Common Chemistry |
| 1.172 g/cm3 | 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 |
| 43.37 Ų | RDKit | |
| LogP | 0.7459 | RDKit |
| Molar Refractivity | 36.955000000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 164.024021828 g/mol | RDKit |
| Boiling Point | 88-89 °C @ 11 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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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.
External Resources
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Quick conversion
MW = 164.59 g/mol; density = 1.170 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H9ClO3.
