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Molecule
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
Identifiers
CAS Registry Number
141-97-9
SMILES
CCOC(=O)CC(C)=O
InChI Key
XYIBRDXRRQCHLP-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3
Names and Synonyms
- Ethyl Acetoacetate Synonym
- Butanoic acid, 3-oxo-, ethyl ester Synonym
- Acetoacetic acid, ethyl ester Synonym
- EAA Synonym
- Ethyl acetoacetate Synonym
- Ethyl 3-oxobutanoate Synonym
- Ethyl 3-oxobutyrate Synonym
- Ethyl acetylacetate Synonym
- 1-Ethoxybutane-1,3-dione Synonym
- Ethyl acetonecarboxylate Synonym
- 3-Oxobutanoic acid ethyl ester Synonym
- Ethyl 3-ketobutyrate Synonym
- NSC 37390 Synonym
- NSC 8657 Synonym
- Ethyl 2-acetoacetate Synonym
- 3-Oxobutyric acid ethyl ester Synonym
- Acetylacetic acid ethyl ester Synonym
- Ethyl 2-methyl-3-oxopropionate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 130.14 g/mol | CAS Common Chemistry |
| 130.143 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.0282 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ethyl_acetoacetate | 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 |
| 43.37 Ų | RDKit | |
| LogP | 0.5286 | RDKit |
| Molar Refractivity | 31.930999999999983 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 130.06299418 g/mol | RDKit |
| Boiling Point | 180.8 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 130.14 g/mol; density = 1.030 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10O3.
