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Molecule
Ethyl (E)-4-Bromo-2-Butenoate
CAS: 37746-78-4 · C6H9BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 37746-78-4
- Molecular Formula
- C6H9BrO2
- Molecular Mass
- 193.04 g/mol
Identifiers
CAS Registry Number
37746-78-4
SMILES
CCOC(=O)/C=C/CBr
InChI Key
FHGRPBSDPBRTLS-ONEGZZNKSA-N
InChI
InChI=1S/C6H9BrO2/c1-2-9-6(8)4-3-5-7/h3-4H,2,5H2,1H3/b4-3+
Names and Synonyms
- Ethyl (E)-4-Bromo-2-Butenoate Synonym
- 2-Butenoic acid, 4-bromo-, ethyl ester, (2E)- Synonym
- 2-Butenoic acid, 4-bromo-, ethyl ester, (E)- Synonym
- trans-Ethyl γ-bromocrotonate Synonym
- Ethyl (E)-4-bromo-2-butenoate Synonym
- Ethyl 4-bromo-2-(E)-butenoate Synonym
- Ethyl bromocrotonate Synonym
- (2E)-4-Bromo-2-butenoic acid ethyl ester Synonym
- (E)-Ethyl 4-bromocrotonate Synonym
- (E)-4-Bromo-2-butenoic acid ethyl ester Synonym
- Ethyl (E)-4-bromobutenoate Synonym
- (E)-4-Bromobut-2-enoic acid ethyl ester Synonym
- (E)-Ethyl 4-bromobut-2-enoate Synonym
- Ethyl trans-4-bromo-2-butenoate Synonym
- trans-Ethyl 4-bromocrotonate Synonym
- Ethyl (E)-4-bromocrotonate Synonym
- Ethyl (2E)-4-bromobut-2-enoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.04 g/mol | CAS Common Chemistry |
| 193.03999999999996 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C=CCBr | CAS Common Chemistry |
| InChI | InChI=1S/C6H9BrO2/c1-2-9-6(8)4-3-5-7/h3-4H,2,5H2,1H3/b4-3+ | CAS Common Chemistry |
| InChI Key | InChIKey=FHGRPBSDPBRTLS-ONEGZZNKSA-N | CAS Common Chemistry |
| Name | Ethyl (E)-4-bromo-2-butenoate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.5006 | RDKit |
| Molar Refractivity | 39.567000000000014 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 191.978591628 g/mol | RDKit |
| Boiling Point | 91-93 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 193.04 g/mol. Edit any field — others recompute live.
