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Molecule
Ethyl 4-Chloroacetoacetate
CAS: 638-07-3 · C6H9ClO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 638-07-3
- Molecular Formula
- C6H9ClO3
- Molecular Mass
- 164.59 g/mol
Identifiers
CAS Registry Number
638-07-3
SMILES
CCOC(=O)CC(=O)CCl
InChI Key
OHLRLMWUFVDREV-UHFFFAOYSA-N
InChI
InChI=1S/C6H9ClO3/c1-2-10-6(9)3-5(8)4-7/h2-4H2,1H3
Names and Synonyms
- Ethyl 4-Chloroacetoacetate Common Name
- Butanoic acid, 4-chloro-3-oxo-, ethyl ester Synonym
- Acetoacetic acid, 4-chloro-, ethyl ester Synonym
- γ-Chloroacetoacetic acid ethyl ester Synonym
- Ethyl 4-chloroacetoacetate Synonym
- Ethyl γ-chloroacetoacetate Synonym
- Ethyl ω-chloroacetoacetate Synonym
- Ethyl 4-chloro-3-oxobutanoate Synonym
- Ethyl 4-chloro-3-oxobutyrate Synonym
- 4-Chloroacetoacetic acid ethyl ester Synonym
- Ethyl (chloroacetyl)acetate Synonym
- 4-Chloro-3-oxobutyric acid ethyl ester Synonym
- 4-Chloro-3-oxobutanoic acid ethyl ester Synonym
- 4-Chloro acetoethylacetate Synonym
- Ethyl 3-oxo-4-chlorobutanoate Synonym
- Ethyl chloroacetoacetate 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 | 1.22 g/cm³ | CAS Common Chemistry |
| 1.2182 g/cm3 @ 16 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCC)CC(=O)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C6H9ClO3/c1-2-10-6(9)3-5(8)4-7/h2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OHLRLMWUFVDREV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -8 °C | CAS Common Chemistry |
| Name | Ethyl 4-chloroacetoacetate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 0.7475 | RDKit |
| Molar Refractivity | 36.977000000000004 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 | 107 °C @ 14 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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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 = 1.220 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H9ClO3.
