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Methyl 5-Bromopentanoate
CAS: 5454-83-1 | C6H11BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5454-83-1
Molecular Formula:
C6H11BrO2
Molecular Mass:
195.06 g/mol
Names and Synonyms:
Methyl 5-Bromopentanoate
Pentanoic acid, 5-bromo-, methyl ester
Valeric acid, 5-bromo-, methyl ester
Methyl 5-bromopentanoate
Methyl 5-bromovalerate
Methyl ω-bromopentanoate
5-Bromovaleric acid methyl ester
Methyl δ-bromovalerate
NSC 23228
5-Bromopentanoic acid methyl ester
Methyl 5-bromobutanoate
Identifiers:
SMILES:
COC(=O)CCCCBr
InChI:
InChI=1S/C6H11BrO2/c1-9-6(8)4-2-3-5-7/h2-5H2,1H3
Key Properties
Boiling Point
101.5 °C @ Press: 14 Torr
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 |
| 195.056 g/mol | RDKit | |
| 193.994241692 g/mol | RDKit | |
| Boiling Point | 101.5 °C @ Press: 14 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)CCCCBr | CAS Common Chemistry |
| InChI | InChI=1S/C6H11BrO2/c1-9-6(8)4-2-3-5-7/h2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RAVVJKCSZXAIQP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 5-bromopentanoate | 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 |
