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Molecule
Prenyl Bromide
CAS: 870-63-3 · C5H9Br
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 870-63-3
- Molecular Formula
- C5H9Br
- Molecular Mass
- 149.03 g/mol
Identifiers
CAS Registry Number
870-63-3
SMILES
CC(C)=CCBr
InChI Key
LOYZVRIHVZEDMW-UHFFFAOYSA-N
InChI
InChI=1S/C5H9Br/c1-5(2)3-4-6/h3H,4H2,1-2H3
Names and Synonyms
- Prenyl Bromide Common Name
- 2-Butene, 1-bromo-3-methyl- Synonym
- 1-Bromo-3-methyl-2-butene Synonym
- 3-Methyl-2-butenyl bromide Synonym
- Prenyl bromide Synonym
- γ,γ-Dimethylallyl bromide Synonym
- 3,3-Dimethylallyl bromide Synonym
- 4-Bromo-2-methyl-2-butene Synonym
- 3-Methylcrotyl bromide Synonym
- Dimethylallyl bromide Synonym
- 3,3-Dimethallyl bromide Synonym
- Isoprene hydrobromide Synonym
- Isoprenyl bromide Synonym
- 3-Methyl-1-bromo-2-butene Synonym
- 3-Methyl-2-buten-1-yl bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 149.03 g/mol | CAS Common Chemistry |
| 149.031 g/mol | RDKit | |
| Density | 1.29 g/cm³ | CAS Common Chemistry |
| 1.2930 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Canonical SMILES | BrCC=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H9Br/c1-5(2)3-4-6/h3H,4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LOYZVRIHVZEDMW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Prenyl bromide | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.3475 | RDKit |
| Molar Refractivity | 33.224999999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 147.988762388 g/mol | RDKit |
| Boiling Point | 62-64 °C @ 67 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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.
External Resources
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MW = 149.03 g/mol; density = 1.290 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H9Br.
