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Molecule
8-Bromo-1-Octanol
CAS: 50816-19-8 · C8H17BrO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 50816-19-8
- Molecular Formula
- C8H17BrO
- Molecular Mass
- 209.13 g/mol
Identifiers
CAS Registry Number
50816-19-8
SMILES
OCCCCCCCCBr
InChI Key
GMXIEASXPUEOTG-UHFFFAOYSA-N
InChI
InChI=1S/C8H17BrO/c9-7-5-3-1-2-4-6-8-10/h10H,1-8H2
Names and Synonyms
- 8-Bromo-1-Octanol Synonym
- 1-Octanol, 8-bromo- Synonym
- 8-Bromo-1-octanol Synonym
- 8-Bromooctanol Synonym
- 8-Hydroxy-1-bromooctane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 209.13 g/mol | CAS Common Chemistry |
| 209.127 g/mol | RDKit | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.1246 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Canonical SMILES | BrCCCCCCCCO | CAS Common Chemistry |
| InChI | InChI=1S/C8H17BrO/c9-7-5-3-1-2-4-6-8-10/h10H,1-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GMXIEASXPUEOTG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 8-Bromo-1-octanol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.714200000000001 | RDKit |
| 2.7142 | RDKit | |
| Molar Refractivity | 48.58180000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 208.046277264 g/mol | RDKit |
| Boiling Point | 126-128 °C @ 3.999 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
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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 = 209.13 g/mol; density = 1.120 g/mL. Edit any field — others recompute live.
