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Ethyl (2E)-4-Oxo-2-Butenoate
CAS: 2960-66-9 | C6H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2960-66-9
Molecular Formula:
C6H8O3
Molecular Weight:
128.12699999999998 g/mol
Names and Synonyms:
Ethyl (2E)-4-Oxo-2-Butenoate
2-Butenoic acid, 4-oxo-, ethyl ester, (2E)-
Fumaraldehydic acid, ethyl ester
2-Butenoic acid, 4-oxo-, ethyl ester, (E)-
Ethyl (2E)-4-oxo-2-butenoate
Ethyl trans-4-oxobutenoate
Ethyl fumaraldehydate
(E)-Ethyl 4-oxo-2-butenoate
Ethyl (E)-3-formylacrylate
Ethyl trans-4-oxo-2-butenoate
(E)-4-Oxo-2-butenoic acid ethyl ester
(2E)-4-Oxobut-2-enoic acid ethyl ester
Ethyl (2E)-4-oxobut-2-enoate
Ethyl (E)-4-oxobut-2-enoate
Identifiers:
SMILES:
CCOC(=O)/C=C/C=O
InChI:
InChI=1S/C6H8O3/c1-2-9-6(8)4-3-5-7/h3-5H,2H2,1H3/b4-3+
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 128.13 g/mol | Legacy Database |
| cas-boiling-point | 74 °C @ Press: 16 Torr None | Legacy Database |
| cas-canonical-smile | O=CC=CC(=O)OCC None | Legacy Database |
| cas-inchi | InChI=1S/C6H8O3/c1-2-9-6(8)4-3-5-7/h3-5H,2H2,1H3/b4-3+ None | Legacy Database |
| cas-inchi-key | InChIKey=SDGAEBKMHIPSAC-ONEGZZNKSA-N None | Legacy Database |
| cas-name | Ethyl (2E)-4-oxo-2-butenoate None | Legacy Database |
| LogP | 0.3046 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 128.12699999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 128.047344116 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.83699999999999 | RDKit |
