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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
Names and Synonyms:
5-Bromo-1-Pentanol
1-Pentanol, 5-bromo-
5-Bromo-1-pentanol
5-Bromopentanol
1-Bromo-5-hydroxypentane
Identifiers:
SMILES:
OCCCCCBr
InChI:
InChI=1S/C5H11BrO/c6-4-2-1-3-5-7/h7H,1-5H2
Key Properties
Boiling Point
72-74 °C @ Press: 0.2 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.05 g/mol | CAS Common Chemistry |
| 167.046 g/mol | RDKit | |
| 165.999327072 g/mol | RDKit | |
| Boiling Point | 72-74 °C @ Press: 0.2 Torr | CAS Common Chemistry |
| 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 | RDKit |
