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Molecule
1-Bromo-2-Ethylbutane
CAS: 3814-34-4 · C6H13Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3814-34-4
- Molecular Formula
- C6H13Br
- Molecular Mass
- 165.07 g/mol
Identifiers
CAS Registry Number
3814-34-4
SMILES
CCC(CC)CBr
InChI Key
KKGUMGWNFARLSL-UHFFFAOYSA-N
InChI
InChI=1S/C6H13Br/c1-3-6(4-2)5-7/h6H,3-5H2,1-2H3
Names and Synonyms
- 1-Bromo-2-Ethylbutane Synonym
- Pentane, 3-(bromomethyl)- Synonym
- 3-(Bromomethyl)pentane Synonym
- Butane, 1-bromo-2-ethyl- Synonym
- 2-Ethylbutyl bromide Synonym
- 2-Ethyl-1-bromobutane Synonym
- 1-Bromo-2-ethylbutane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.07 g/mol | CAS Common Chemistry |
| 165.074 g/mol | RDKit | |
| Canonical SMILES | BrCC(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C6H13Br/c1-3-6(4-2)5-7/h6H,3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KKGUMGWNFARLSL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Bromo-2-ethylbutane | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.8175000000000017 | RDKit |
| 2.8175 | RDKit | |
| Molar Refractivity | 37.866 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 164.020062516 g/mol | RDKit |
| Boiling Point | 143-144 °C @ 762 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
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 165.07 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H13Br.
