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Ethyl (E)-4-Bromo-2-Butenoate
CAS: 37746-78-4 | C6H9BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
37746-78-4
Molecular Formula:
C6H9BrO2
Molecular Mass:
193.04 g/mol
Names and Synonyms:
Ethyl (E)-4-Bromo-2-Butenoate
2-Butenoic acid, 4-bromo-, ethyl ester, (2E)-
2-Butenoic acid, 4-bromo-, ethyl ester, (E)-
trans-Ethyl γ-bromocrotonate
Ethyl (E)-4-bromo-2-butenoate
Ethyl 4-bromo-2-(E)-butenoate
Ethyl bromocrotonate
(2E)-4-Bromo-2-butenoic acid ethyl ester
(E)-Ethyl 4-bromocrotonate
(E)-4-Bromo-2-butenoic acid ethyl ester
Ethyl (E)-4-bromobutenoate
(E)-4-Bromobut-2-enoic acid ethyl ester
(E)-Ethyl 4-bromobut-2-enoate
Ethyl trans-4-bromo-2-butenoate
trans-Ethyl 4-bromocrotonate
Ethyl (E)-4-bromocrotonate
Ethyl (2E)-4-bromobut-2-enoate
Identifiers:
SMILES:
CCOC(=O)/C=C/CBr
InChI:
InChI=1S/C6H9BrO2/c1-2-9-6(8)4-3-5-7/h3-4H,2,5H2,1H3/b4-3+
Key Properties
Boiling Point
91-93 °C @ Press: 10 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 | 193.04 g/mol | CAS Common Chemistry |
| 193.03999999999996 g/mol | RDKit | |
| 191.978591628 g/mol | RDKit | |
| Boiling Point | 91-93 °C @ Press: 10 Torr | CAS Common Chemistry |
| 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 | RDKit |
