Back to Search
Ethyl 2-Bromoisobutyrate
CAS: 600-00-0 | C6H11BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
600-00-0
Molecular Formula:
C6H11BrO2
Molecular Mass:
195.06 g/mol
Names and Synonyms:
Ethyl 2-Bromoisobutyrate
Propanoic acid, 2-bromo-2-methyl-, ethyl ester
Propionic acid, 2-bromo-2-methyl-, ethyl ester
Isobutyric acid, α-bromo-, Et ester
Ethyl α-bromoisobutyrate
Ethyl 2-bromoisobutyrate
Ethyl 2-bromo-2-methylpropionate
α-Bromoisobutyric acid ethyl ester
Ethyl 2-bromo-2-methylpropanoate
Ethyl α-bromo-α-methylpropionate
2-Bromo-2-methylpropionic acid ethyl ester
2-Bromo-2-methylpropanoic acid ethyl ester
NSC 402034
NSC 9465
2-Bromoisobutyric acid ethyl ester
2-Bromoisobutanoic acid ethyl ester
Ethyl 2-bromoisobutanoate
Ethyl 2-bromisobutyrate
Ebib
Ethyl 2-methyl-2-bromopropionate
Identifiers:
SMILES:
CCOC(=O)C(C)(C)Br
InChI:
InChI=1S/C6H11BrO2/c1-4-9-5(8)6(2,3)7/h4H2,1-3H3
Key Properties
Boiling Point
163 °C
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 |
| 195.05599999999998 g/mol | RDKit | |
| 193.994241692 g/mol | RDKit | |
| Boiling Point | 163 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(Br)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H11BrO2/c1-4-9-5(8)6(2,3)7/h4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IOLQWGVDEFWYNP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 2-bromoisobutyrate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.723 | RDKit |
| Molar Refractivity | 39.63900000000001 | RDKit |
