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Butanoic Acid, 2-(Ethoxymethylene)-3-Oxo-, Ethyl Ester
CAS: 3788-94-1 | C9H14O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3788-94-1
Molecular Formula:
C9H14O4
Molecular Mass:
186.21 g/mol
Names and Synonyms:
Butanoic Acid, 2-(Ethoxymethylene)-3-Oxo-, Ethyl Ester
Butanoic acid, 2-(ethoxymethylene)-3-oxo-, ethyl ester
Acetoacetic acid, 2-(ethoxymethylene)-, ethyl ester
Ethyl 2-(ethoxymethylene)acetoacetate
Ethyl (ethoxymethylene)acetoacetate
2-(Ethoxymethylene)acetoacetic acid ethyl ester
Ethyl 2-ethoxymethylene-3-oxobutanoate
Ethyl 2-acetyl-3-ethoxyacrylate
Ethyl 2-(ethoxymethylene)-3-oxobutyrate
2-Acetyl-3-ethoxyacrylic acid ethyl ester
NSC 32775
2-Ethoxymethylene-3-oxobutanoic acid ethyl ester
2-[1-Ethoxymethylidene]-3-oxo-butyric acid ethyl ester
Ethyl 2-ethoxymethylidene-acetoacetate
Ethyl 2-(ethoxymethylidene)-3-oxobutanoate
Identifiers:
SMILES:
CCOC=C(C(C)=O)C(=O)OCC
InChI:
InChI=1S/C9H14O4/c1-4-12-6-8(7(3)10)9(11)13-5-2/h6H,4-5H2,1-3H3
Key Properties
Boiling Point
105-112 °C @ Press: 0.6-0.8 Torr
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 | 186.21 g/mol | CAS Common Chemistry |
| 186.20699999999997 g/mol | RDKit | |
| 186.089208928 g/mol | RDKit | |
| Boiling Point | 105-112 °C @ Press: 0.6-0.8 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(=COCC)C(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H14O4/c1-4-12-6-8(7(3)10)9(11)13-5-2/h6H,4-5H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FNASCUBBFNCFQO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Butanoic acid, 2-(ethoxymethylene)-3-oxo-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| LogP | 1.0589 | RDKit |
| Molar Refractivity | 47.02300000000003 | RDKit |
