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5-Bromo-1-Pentene
CAS: 1119-51-3 | C5H9Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1119-51-3
Molecular Formula:
C5H9Br
Molecular Weight:
149.031 g/mol
Names and Synonyms:
5-Bromo-1-Pentene
4-Pentenyl bromide
1-Bromo-4-pentene
5-Bromo-1-pentene
1-Pentene, 5-bromo-
Identifiers:
SMILES:
C=CCCCBr
InChI:
InChI=1S/C5H9Br/c1-2-3-4-5-6/h2H,1,3-5H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 149.03 g/mol | Legacy Database |
| density | 1.26 g/cm³ | Legacy Database |
| cas-boiling-point | 125.5 °C None | Legacy Database |
| cas-canonical-smile | BrCCCC=C None | Legacy Database |
| cas-density | 1.2581 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H9Br/c1-2-3-4-5-6/h2H,1,3-5H2 None | Legacy Database |
| cas-inchi-key | InChIKey=LPNANKDXVBMDKE-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 5-Bromo-1-pentene None | Legacy Database |
| LogP | 2.3475 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 149.031 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 147.988762388 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.224999999999994 | RDKit |
