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Butanoic Acid, 2-Bromo-, Ethyl Ester
CAS: 533-68-6 | C6H11BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
533-68-6
Molecular Formula:
C6H11BrO2
Molecular Mass:
195.06 g/mol
Names and Synonyms:
Butanoic Acid, 2-Bromo-, Ethyl Ester
Butanoic acid, 2-bromo-, ethyl ester
Butyric acid, 2-bromo-, ethyl ester
Butyric acid, α-bromo-, ethyl ester
Ethyl α-bromobutyrate
Ethyl 2-bromobutyrate
Ethyl 2-bromobutanoate
2-Bromobutanoic acid ethyl ester
2-Bromobutyric acid ethyl ester
NSC 8855
Ethyl bromobutanoate
Identifiers:
SMILES:
CCOC(=O)C(Br)CC
InChI:
InChI=1S/C6H11BrO2/c1-3-5(7)6(8)9-4-2/h5H,3-4H2,1-2H3
Key Properties
Boiling Point
177 °C
CAS Common Chemistry
Melting Point
142-144 °C @ Solvent: Water
CAS Common Chemistry
Density
1.33 g/cm³
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 | 195.06 g/mol | CAS Common Chemistry |
| 195.05599999999995 g/mol | RDKit | |
| 193.994241692 g/mol | RDKit | |
| Density | 1.33 g/cm³ | CAS Common Chemistry |
| 1.3263 g/cm3 @ Temp: 11.5 °C | CAS Common Chemistry | |
| Boiling Point | 177 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(Br)CC | CAS Common Chemistry |
| InChI | InChI=1S/C6H11BrO2/c1-3-5(7)6(8)9-4-2/h5H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XIMFCGSNSKXPBO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 142-144 °C @ Solvent: Water | CAS Common Chemistry |
| Name | Butanoic acid, 2-bromo-, ethyl ester | 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 | 1.723 | RDKit |
| Molar Refractivity | 39.63900000000001 | RDKit |
