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Molecule
Ethyl 4-Bromobutyrate
CAS: 2969-81-5 · C6H11BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2969-81-5
- Molecular Formula
- C6H11BrO2
- Molecular Mass
- 195.06 g/mol
Identifiers
CAS Registry Number
2969-81-5
SMILES
CCOC(=O)CCCBr
InChI Key
XBPOBCXHALHJFP-UHFFFAOYSA-N
InChI
InChI=1S/C6H11BrO2/c1-2-9-6(8)4-3-5-7/h2-5H2,1H3
Names and Synonyms
- Ethyl 4-Bromobutyrate Synonym
- Butanoic acid, 4-bromo-, ethyl ester Synonym
- Butyric acid, 4-bromo-, ethyl ester Synonym
- γ-Bromobutyric acid ethyl ester Synonym
- 4-Bromobutyric acid ethyl ester Synonym
- Ethyl γ-bromobutyrate Synonym
- Ethyl 4-bromobutanoate Synonym
- 4-Bromobutanoic acid ethyl ester Synonym
- 3-(Ethoxycarbonyl)propyl bromide Synonym
- Ethyl 4-bromobutyrate Synonym
- 1-Bromo-3-(carboethoxy)propane Synonym
- NSC 133462 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 | |
| Density | 1.36 g/cm³ | CAS Common Chemistry |
| 1.35633 g/cm3 @ 25.00 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCC)CCCBr | CAS Common Chemistry |
| InChI | InChI=1S/C6H11BrO2/c1-2-9-6(8)4-3-5-7/h2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XBPOBCXHALHJFP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 98-100 °C | CAS Common Chemistry |
| Name | Ethyl 4-bromobutyrate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.7246 | RDKit |
| Molar Refractivity | 39.66100000000001 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 |
| Boiling Point | 73.0-74.5 °C @ 7 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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100
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20
0 ppm
| 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 = 195.06 g/mol; density = 1.360 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H11BrO2.
