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Molecule
6-Bromo-1-Hexene
CAS: 2695-47-8 · C6H11Br
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2695-47-8
- Molecular Formula
- C6H11Br
- Molecular Mass
- 163.06 g/mol
Identifiers
CAS Registry Number
2695-47-8
SMILES
C=CCCCCBr
InChI Key
RIMXEJYJXDBLIE-UHFFFAOYSA-N
InChI
InChI=1S/C6H11Br/c1-2-3-4-5-6-7/h2H,1,3-6H2
Names and Synonyms
- 6-Bromo-1-Hexene Synonym
- 1-Hexene, 6-bromo- Synonym
- 6-Bromo-1-hexene Synonym
- 1-Bromo-5-hexene Synonym
- 5-Hexenyl bromide Synonym
- 6-Bromohexene Synonym
- 5-Hexen-1-yl bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.06 g/mol | CAS Common Chemistry |
| 163.058 g/mol | RDKit | |
| Density | 1.22 g/cm³ | CAS Common Chemistry |
| 1.2169 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | BrCCCCC=C | CAS Common Chemistry |
| InChI | InChI=1S/C6H11Br/c1-2-3-4-5-6-7/h2H,1,3-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RIMXEJYJXDBLIE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Bromo-1-hexene | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.7376000000000014 | RDKit |
| 2.7376 | RDKit | |
| 2.99 | chempirical lib | |
| Molar Refractivity | 37.842000000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 162.004412452 g/mol | RDKit |
| Boiling Point | 151 °C @ 712 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
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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.
External Resources
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MW = 163.06 g/mol; density = 1.220 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H11Br.
