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Ethyl Acetoacetate
CAS: 141-97-9 | C6H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
141-97-9
Molecular Formula:
C6H10O3
Molecular Mass:
130.14 g/mol
Names and Synonyms:
Ethyl Acetoacetate
Butanoic acid, 3-oxo-, ethyl ester
Acetoacetic acid, ethyl ester
EAA
Ethyl acetoacetate
Ethyl 3-oxobutanoate
Ethyl 3-oxobutyrate
Ethyl acetylacetate
1-Ethoxybutane-1,3-dione
Ethyl acetonecarboxylate
3-Oxobutanoic acid ethyl ester
Ethyl 3-ketobutyrate
NSC 37390
NSC 8657
Ethyl 2-acetoacetate
3-Oxobutyric acid ethyl ester
Acetylacetic acid ethyl ester
Ethyl 2-methyl-3-oxopropionate
Identifiers:
SMILES:
CCOC(=O)CC(C)=O
InChI:
InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3
Key Properties
Boiling Point
180.8 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
-45 °C
CAS Common Chemistry
Density
1.03 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 | 130.14 g/mol | CAS Common Chemistry |
| 130.143 g/mol | RDKit | |
| 130.06299418 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.0282 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ethyl_acetoacetate | CAS Common Chemistry |
| Boiling Point | 180.8 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)CC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XYIBRDXRRQCHLP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -45 °C | CAS Common Chemistry |
| Name | Ethyl acetoacetate | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 0.5286 | RDKit |
| Molar Refractivity | 31.930999999999983 | RDKit |
