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Molecule
Butanoic Acid, 2-Bromo-, Ethyl Ester
CAS: 533-68-6 · C6H11BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 533-68-6
- Molecular Formula
- C6H11BrO2
- Molecular Mass
- 195.06 g/mol
Identifiers
CAS Registry Number
533-68-6
SMILES
CCOC(=O)C(Br)CC
InChI Key
XIMFCGSNSKXPBO-UHFFFAOYSA-N
InChI
InChI=1S/C6H11BrO2/c1-3-5(7)6(8)9-4-2/h5H,3-4H2,1-2H3
Names and Synonyms
- Butanoic Acid, 2-Bromo-, Ethyl Ester Synonym
- Butanoic acid, 2-bromo-, ethyl ester Synonym
- Butyric acid, 2-bromo-, ethyl ester Synonym
- Butyric acid, α-bromo-, ethyl ester Synonym
- Ethyl α-bromobutyrate Synonym
- Ethyl 2-bromobutyrate Synonym
- Ethyl 2-bromobutanoate Synonym
- 2-Bromobutanoic acid ethyl ester Synonym
- 2-Bromobutyric acid ethyl ester Synonym
- NSC 8855 Synonym
- Ethyl bromobutanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.06 g/mol | CAS Common Chemistry |
| 195.05599999999995 g/mol | RDKit | |
| 195.056 g/mol | RDKit | |
| Density | 1.33 g/cm³ | CAS Common Chemistry |
| 1.3263 g/cm3 @ 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 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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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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100
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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.
External Resources
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MW = 195.06 g/mol; density = 1.330 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H11BrO2.
