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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
Names and Synonyms:
1-Bromo-2-Ethylbutane
Pentane, 3-(bromomethyl)-
3-(Bromomethyl)pentane
Butane, 1-bromo-2-ethyl-
2-Ethylbutyl bromide
2-Ethyl-1-bromobutane
1-Bromo-2-ethylbutane
Identifiers:
SMILES:
CCC(CC)CBr
InChI:
InChI=1S/C6H13Br/c1-3-6(4-2)5-7/h6H,3-5H2,1-2H3
Key Properties
Boiling Point
143-144 °C @ Press: 762 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 | 165.07 g/mol | CAS Common Chemistry |
| 165.074 g/mol | RDKit | |
| 164.020062516 g/mol | RDKit | |
| Boiling Point | 143-144 °C @ Press: 762 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 37.866 | RDKit |
