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Molecule
Ethyl (2E)-4-Oxo-2-Butenoate
CAS: 2960-66-9 · C6H8O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2960-66-9
- Molecular Formula
- C6H8O3
- Molecular Mass
- 128.13 g/mol
Identifiers
CAS Registry Number
2960-66-9
SMILES
CCOC(=O)/C=C/C=O
InChI Key
SDGAEBKMHIPSAC-ONEGZZNKSA-N
InChI
InChI=1S/C6H8O3/c1-2-9-6(8)4-3-5-7/h3-5H,2H2,1H3/b4-3+
Names and Synonyms
- Ethyl (2E)-4-Oxo-2-Butenoate Synonym
- 2-Butenoic acid, 4-oxo-, ethyl ester, (2E)- Synonym
- Fumaraldehydic acid, ethyl ester Synonym
- 2-Butenoic acid, 4-oxo-, ethyl ester, (E)- Synonym
- Ethyl (2E)-4-oxo-2-butenoate Synonym
- Ethyl trans-4-oxobutenoate Synonym
- Ethyl fumaraldehydate Synonym
- (E)-Ethyl 4-oxo-2-butenoate Synonym
- Ethyl (E)-3-formylacrylate Synonym
- Ethyl trans-4-oxo-2-butenoate Synonym
- (E)-4-Oxo-2-butenoic acid ethyl ester Synonym
- (2E)-4-Oxobut-2-enoic acid ethyl ester Synonym
- Ethyl (2E)-4-oxobut-2-enoate Synonym
- Ethyl (E)-4-oxobut-2-enoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.13 g/mol | CAS Common Chemistry |
| 128.12699999999998 g/mol | RDKit | |
| 128.127 g/mol | RDKit | |
| Canonical SMILES | O=CC=CC(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H8O3/c1-2-9-6(8)4-3-5-7/h3-5H,2H2,1H3/b4-3+ | CAS Common Chemistry |
| InChI Key | InChIKey=SDGAEBKMHIPSAC-ONEGZZNKSA-N | CAS Common Chemistry |
| Name | Ethyl (2E)-4-oxo-2-butenoate | 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 | 0.3046 | RDKit |
| Molar Refractivity | 31.83699999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 128.047344116 g/mol | RDKit |
| Boiling Point | 74 °C @ 16 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 128.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8O3.
