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Ethyl 4-Chloroacetoacetate
CAS: 638-07-3 | C6H9ClO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
638-07-3
Molecular Formula:
C6H9ClO3
Molecular Mass:
164.59 g/mol
Names and Synonyms:
Ethyl 4-Chloroacetoacetate
Butanoic acid, 4-chloro-3-oxo-, ethyl ester
Acetoacetic acid, 4-chloro-, ethyl ester
γ-Chloroacetoacetic acid ethyl ester
Ethyl 4-chloroacetoacetate
Ethyl γ-chloroacetoacetate
Ethyl ω-chloroacetoacetate
Ethyl 4-chloro-3-oxobutanoate
Ethyl 4-chloro-3-oxobutyrate
4-Chloroacetoacetic acid ethyl ester
Ethyl (chloroacetyl)acetate
4-Chloro-3-oxobutyric acid ethyl ester
4-Chloro-3-oxobutanoic acid ethyl ester
4-Chloro acetoethylacetate
Ethyl 3-oxo-4-chlorobutanoate
Ethyl chloroacetoacetate
Identifiers:
SMILES:
CCOC(=O)CC(=O)CCl
InChI:
InChI=1S/C6H9ClO3/c1-2-10-6(9)3-5(8)4-7/h2-4H2,1H3
Key Properties
Boiling Point
107 °C @ Press: 14 Torr
CAS Common Chemistry
Melting Point
-8 °C
CAS Common Chemistry
Density
1.22 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 | 1.22 g/cm³ | CAS Common Chemistry |
| 1.2182 g/cm3 @ Temp: 16 °C | CAS Common Chemistry | |
| Boiling Point | 107 °C @ Press: 14 Torr | 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 |
| LogP | 0.7475 | RDKit |
| Molar Refractivity | 36.977000000000004 | RDKit |
