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Prenyl Bromide
CAS: 870-63-3 | C5H9Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
870-63-3
Molecular Formula:
C5H9Br
Molecular Weight:
149.031 g/mol
Names and Synonyms:
Prenyl Bromide
3-Methyl-2-buten-1-yl bromide
3-Methyl-1-bromo-2-butene
Isoprenyl bromide
Isoprene hydrobromide
3,3-Dimethallyl bromide
Dimethylallyl bromide
3-Methylcrotyl bromide
4-Bromo-2-methyl-2-butene
3,3-Dimethylallyl bromide
γ,γ-Dimethylallyl bromide
Prenyl bromide
3-Methyl-2-butenyl bromide
1-Bromo-3-methyl-2-butene
2-Butene, 1-bromo-3-methyl-
Identifiers:
SMILES:
CC(C)=CCBr
InChI:
InChI=1S/C5H9Br/c1-5(2)3-4-6/h3H,4H2,1-2H3
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
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 | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.3475 | RDKit |
| molecular_mass | 149.03 g/mol | Legacy Database |
| density | 1.29 g/cm³ | Legacy Database |
| cas-boiling-point | 62-64 °C @ Press: 67 Torr None | Legacy Database |
| cas-canonical-smile | BrCC=C(C)C None | Legacy Database |
| cas-density | 1.2930 g/cm3 @ Temp: 15 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H9Br/c1-5(2)3-4-6/h3H,4H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=LOYZVRIHVZEDMW-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Prenyl bromide None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.224999999999994 | RDKit |
