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Molecule
6-Bromo-1-Hexanol
CAS: 4286-55-9 · C6H13BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4286-55-9
- Molecular Formula
- C6H13BrO
- Molecular Mass
- 181.07 g/mol
Identifiers
CAS Registry Number
4286-55-9
SMILES
OCCCCCCBr
InChI Key
FCMCSZXRVWDVAW-UHFFFAOYSA-N
InChI
InChI=1S/C6H13BrO/c7-5-3-1-2-4-6-8/h8H,1-6H2
Names and Synonyms
- 6-Bromo-1-Hexanol Synonym
- 1-Hexanol, 6-bromo- Synonym
- 6-Bromo-1-hexanol Synonym
- 1-Bromo-6-hydroxyhexane Synonym
- 6-Hydroxyhexyl bromide Synonym
- 6-Bromohexyl alcohol Synonym
- ω-Bromo-1-hexanol Synonym
- 1-Bromo-6-hexanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.07 g/mol | CAS Common Chemistry |
| 181.073 g/mol | RDKit | |
| Density | 1.38 g/cm³ | CAS Common Chemistry |
| 1.3838 g/cm3 @ 24 °C | CAS Common Chemistry | |
| Canonical SMILES | BrCCCCCCO | CAS Common Chemistry |
| InChI | InChI=1S/C6H13BrO/c7-5-3-1-2-4-6-8/h8H,1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FCMCSZXRVWDVAW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Bromo-1-hexanol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.934 | RDKit |
| Molar Refractivity | 39.34780000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 180.014977136 g/mol | RDKit |
| Boiling Point | 105-106 °C @ 5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 181.07 g/mol; density = 1.380 g/mL. Edit any field — others recompute live.
