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Molecule
Ethyl 2-Bromoisobutyrate
CAS: 600-00-0 · C6H11BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 600-00-0
- Molecular Formula
- C6H11BrO2
- Molecular Mass
- 195.06 g/mol
Identifiers
CAS Registry Number
600-00-0
SMILES
CCOC(=O)C(C)(C)Br
InChI Key
IOLQWGVDEFWYNP-UHFFFAOYSA-N
InChI
InChI=1S/C6H11BrO2/c1-4-9-5(8)6(2,3)7/h4H2,1-3H3
Names and Synonyms
- Ethyl 2-Bromoisobutyrate Synonym
- Propanoic acid, 2-bromo-2-methyl-, ethyl ester Synonym
- Propionic acid, 2-bromo-2-methyl-, ethyl ester Synonym
- Isobutyric acid, α-bromo-, Et ester Synonym
- Ethyl α-bromoisobutyrate Synonym
- Ethyl 2-bromoisobutyrate Synonym
- Ethyl 2-bromo-2-methylpropionate Synonym
- α-Bromoisobutyric acid ethyl ester Synonym
- Ethyl 2-bromo-2-methylpropanoate Synonym
- Ethyl α-bromo-α-methylpropionate Synonym
- 2-Bromo-2-methylpropionic acid ethyl ester Synonym
- 2-Bromo-2-methylpropanoic acid ethyl ester Synonym
- NSC 402034 Synonym
- NSC 9465 Synonym
- 2-Bromoisobutyric acid ethyl ester Synonym
- 2-Bromoisobutanoic acid ethyl ester Synonym
- Ethyl 2-bromoisobutanoate Synonym
- Ethyl 2-bromisobutyrate Synonym
- Ebib Synonym
- Ethyl 2-methyl-2-bromopropionate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.06 g/mol | CAS Common Chemistry |
| 195.05599999999998 g/mol | RDKit | |
| 195.056 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 193.994241692 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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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.
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MW = 195.06 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H11BrO2.
