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Molecule
8-Bromo-1-Octene
CAS: 2695-48-9 · C8H15Br
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2695-48-9
- Molecular Formula
- C8H15Br
- Molecular Mass
- 191.11 g/mol
Identifiers
CAS Registry Number
2695-48-9
SMILES
C=CCCCCCCBr
InChI Key
SNMOMUYLFLGQQS-UHFFFAOYSA-N
InChI
InChI=1S/C8H15Br/c1-2-3-4-5-6-7-8-9/h2H,1,3-8H2
Names and Synonyms
- 8-Bromo-1-Octene Synonym
- 1-Octene, 8-bromo- Synonym
- 7-Octenyl bromide Synonym
- 8-Bromooctene Synonym
- Octene, 8-bromo- Synonym
- 8-Bromo-1-octene Synonym
- 7-Octen-1-yl bromide Synonym
- 1-Bromo-7-octene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.11 g/mol | CAS Common Chemistry |
| 191.112 g/mol | RDKit | |
| Boiling Point | 94-97 °C | CAS Common Chemistry |
| Canonical SMILES | BrCCCCCCC=C | CAS Common Chemistry |
| InChI | InChI=1S/C8H15Br/c1-2-3-4-5-6-7-8-9/h2H,1,3-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SNMOMUYLFLGQQS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 8-Bromo-1-octene | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.517800000000003 | RDKit |
| 3.5178 | RDKit | |
| 3.77 | chempirical lib | |
| Molar Refractivity | 47.07600000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 190.03571258 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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 = 191.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H15Br.
