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Molecule
4-Bromo-1-Butanol
CAS: 33036-62-3 · C4H9BrO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 33036-62-3
- Molecular Formula
- C4H9BrO
- Molecular Mass
- 153.02 g/mol
Identifiers
CAS Registry Number
33036-62-3
SMILES
OCCCCBr
InChI Key
SIJLYRDVTMMSIP-UHFFFAOYSA-N
InChI
InChI=1S/C4H9BrO/c5-3-1-2-4-6/h6H,1-4H2
Names and Synonyms
- 4-Bromo-1-Butanol Systematic Name
- 1-Butanol, 4-bromo- Synonym
- 4-Bromo-1-butanol Synonym
- 4-Bromobutanol Synonym
- 4-Bromobutan-1-ol Synonym
- 1-Bromo-4-butanol Synonym
- 1-Bromo-4-hydroxybutane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 153.02 g/mol | CAS Common Chemistry |
| 153.019 g/mol | RDKit | |
| Canonical SMILES | BrCCCCO | CAS Common Chemistry |
| InChI | InChI=1S/C4H9BrO/c5-3-1-2-4-6/h6H,1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SIJLYRDVTMMSIP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Bromo-1-butanol | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.1538 | RDKit |
| Molar Refractivity | 30.113799999999987 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 151.983677008 g/mol | RDKit |
| Boiling Point | 69-71 °C @ 4.998 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 153.02 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H9BrO.
