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Molecule
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
Identifiers
CAS Registry Number
609-12-1
SMILES
CCOC(=O)C(Br)C(C)C
InChI Key
WNFUWONOILPKNX-UHFFFAOYSA-N
InChI
InChI=1S/C7H13BrO2/c1-4-10-7(9)6(8)5(2)3/h5-6H,4H2,1-3H3
Names and Synonyms
- Ethyl 2-Bromo-3-Methylbutanoate Common Name
- Butanoic acid, 2-bromo-3-methyl-, ethyl ester Synonym
- Butyric acid, 2-bromo-3-methyl-, ethyl ester Synonym
- Ethyl 2-bromo-3-methylbutyrate Synonym
- Ethyl 2-bromoisovalerate Synonym
- Ethyl 2-bromo-3-methylbutanoate Synonym
- α-Bromoisovaleric acid ethyl ester Synonym
- Ethyl α-bromoisovalerate Synonym
- Ethyl 2-bromo-2-isopropylacetate Synonym
- NSC 8866 Synonym
- 2-Bromo-3-methylbutyric acid ethyl ester Synonym
- 2-Bromo-3-methylbutanoic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 209.08 g/mol | CAS Common Chemistry |
| 209.08299999999997 g/mol | RDKit | |
| 209.083 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 208.009891756 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 209.08 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H13BrO2.
