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4-Bromo-1-Butanol
CAS: 33036-62-3 | C4H9BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
33036-62-3
Molecular Formula:
C4H9BrO
Molecular Weight:
153.019 g/mol
Names and Synonyms:
4-Bromo-1-Butanol
1-Bromo-4-hydroxybutane
1-Bromo-4-butanol
4-Bromobutan-1-ol
4-Bromobutanol
4-Bromo-1-butanol
1-Butanol, 4-bromo-
Identifiers:
SMILES:
OCCCCBr
InChI:
InChI=1S/C4H9BrO/c5-3-1-2-4-6/h6H,1-4H2
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 153.02 g/mol | Legacy Database |
| cas-boiling-point | 69-71 °C @ Press: 4.998 Torr | Legacy Database | |
| cas-canonical-smile | BrCCCCO | Legacy Database | |
| cas-inchi | InChI=1S/C4H9BrO/c5-3-1-2-4-6/h6H,1-4H2 | Legacy Database | |
| cas-inchi-key | InChIKey=SIJLYRDVTMMSIP-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 4-Bromo-1-butanol | Legacy Database | |
| LogP | 1.1538 | RDKit | |
| Molecular | Molecular Weight | 153.019 g/mol | RDKit |
| Exact | Exact Molecular Weight | 151.983677008 g/mol | RDKit |
| Heavy | Heavy Atom Count | 6 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 3 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 20.23 Ų | RDKit |
| Molar | Molar Refractivity | 30.113799999999987 | RDKit |
