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Molecule
5-Bromo-1-Pentanol
CAS: 34626-51-2 · C5H11BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 34626-51-2
- Molecular Formula
- C5H11BrO
- Molecular Mass
- 167.05 g/mol
Identifiers
CAS Registry Number
34626-51-2
SMILES
OCCCCCBr
InChI Key
WJVQJXVMLRGNGA-UHFFFAOYSA-N
InChI
InChI=1S/C5H11BrO/c6-4-2-1-3-5-7/h7H,1-5H2
Names and Synonyms
- 5-Bromo-1-Pentanol Synonym
- 1-Pentanol, 5-bromo- Synonym
- 5-Bromo-1-pentanol Synonym
- 5-Bromopentanol Synonym
- 1-Bromo-5-hydroxypentane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.05 g/mol | CAS Common Chemistry |
| 167.046 g/mol | RDKit | |
| Canonical SMILES | BrCCCCCO | CAS Common Chemistry |
| InChI | InChI=1S/C5H11BrO/c6-4-2-1-3-5-7/h7H,1-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WJVQJXVMLRGNGA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Bromo-1-pentanol | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.5439 | RDKit |
| Molar Refractivity | 34.730799999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 165.999327072 g/mol | RDKit |
| Boiling Point | 72-74 °C @ 0.2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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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 = 167.05 g/mol. Edit any field — others recompute live.
