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Methyl 4-Bromobutyrate
CAS: 4897-84-1 | C5H9BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4897-84-1
Molecular Formula:
C5H9BrO2
Molecular Mass:
181.03 g/mol
Names and Synonyms:
Methyl 4-Bromobutyrate
Butanoic acid, 4-bromo-, methyl ester
Butyric acid, 4-bromo-, methyl ester
Methyl γ-bromobutyrate
Methyl 4-bromobutyrate
Methyl 4-bromobutanoate
4-Bromobutyric acid methyl ester
Methyl ω-bromobutyrate
4-Bromobutanoic acid methyl ester
Identifiers:
SMILES:
COC(=O)CCCBr
InChI:
InChI=1S/C5H9BrO2/c1-8-5(7)3-2-4-6/h2-4H2,1H3
Key Properties
Boiling Point
186.5 °C
CAS Common Chemistry
Melting Point
175-190 °C
CAS Common Chemistry
Density
1.37 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 | 181.03 g/mol | CAS Common Chemistry |
| 181.029 g/mol | RDKit | |
| 179.978591628 g/mol | RDKit | |
| Density | 1.37 g/cm³ | CAS Common Chemistry |
| 1.371 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 186.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)CCCBr | CAS Common Chemistry |
| InChI | InChI=1S/C5H9BrO2/c1-8-5(7)3-2-4-6/h2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QAWFLJGZSZIZHO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 175-190 °C | CAS Common Chemistry |
| Name | Methyl 4-bromobutyrate | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 1.3344999999999998 | RDKit |
| Molar Refractivity | 35.044 | RDKit |
