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Ethyl 2-Bromo-3-Methylbutanoate
CAS: 609-12-1 | C7H13BrO2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
609-12-1
Molecular Formula:
C7H13BrO2
Molecular Mass:
209.08 g/mol
Names and Synonyms:
Ethyl 2-Bromo-3-Methylbutanoate
Butanoic acid, 2-bromo-3-methyl-, ethyl ester
Butyric acid, 2-bromo-3-methyl-, ethyl ester
Ethyl 2-bromo-3-methylbutyrate
Ethyl 2-bromoisovalerate
Ethyl 2-bromo-3-methylbutanoate
α-Bromoisovaleric acid ethyl ester
Ethyl α-bromoisovalerate
Ethyl 2-bromo-2-isopropylacetate
NSC 8866
2-Bromo-3-methylbutyric acid ethyl ester
2-Bromo-3-methylbutanoic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)C(Br)C(C)C
InChI:
InChI=1S/C7H13BrO2/c1-4-10-7(9)6(8)5(2)3/h5-6H,4H2,1-3H3
Key Properties
Boiling Point
186 °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 | 209.08 g/mol | CAS Common Chemistry |
| 209.08299999999997 g/mol | RDKit | |
| 208.009891756 g/mol | RDKit | |
| Boiling Point | 186 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(Br)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H13BrO2/c1-4-10-7(9)6(8)5(2)3/h5-6H,4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WNFUWONOILPKNX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 2-bromo-3-methylbutanoate | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 1.969 | RDKit |
| Molar Refractivity | 44.18600000000002 | RDKit |
