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Ethyl 4-Bromobutyrate
CAS: 2969-81-5 | C6H11BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2969-81-5
Molecular Formula:
C6H11BrO2
Molecular Mass:
195.06 g/mol
Names and Synonyms:
Ethyl 4-Bromobutyrate
Butanoic acid, 4-bromo-, ethyl ester
Butyric acid, 4-bromo-, ethyl ester
γ-Bromobutyric acid ethyl ester
4-Bromobutyric acid ethyl ester
Ethyl γ-bromobutyrate
Ethyl 4-bromobutanoate
4-Bromobutanoic acid ethyl ester
3-(Ethoxycarbonyl)propyl bromide
Ethyl 4-bromobutyrate
1-Bromo-3-(carboethoxy)propane
NSC 133462
Identifiers:
SMILES:
CCOC(=O)CCCBr
InChI:
InChI=1S/C6H11BrO2/c1-2-9-6(8)4-3-5-7/h2-5H2,1H3
Key Properties
Boiling Point
73.0-74.5 °C @ Press: 7 Torr
CAS Common Chemistry
Melting Point
98-100 °C
CAS Common Chemistry
Density
1.36 g/cm³
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 | 195.06 g/mol | CAS Common Chemistry |
| 195.05599999999998 g/mol | RDKit | |
| 193.994241692 g/mol | RDKit | |
| Density | 1.36 g/cm³ | CAS Common Chemistry |
| 1.35633 g/cm3 @ Temp: 25.00 °C | CAS Common Chemistry | |
| Boiling Point | 73.0-74.5 °C @ Press: 7 Torr | 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 | RDKit |
