Back to Search
2-Bromo-2-Methylbutane
CAS: 507-36-8 | C5H11Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
507-36-8
Molecular Formula:
C5H11Br
Molecular Mass:
151.05 g/mol
Names and Synonyms:
2-Bromo-2-Methylbutane
Butane, 2-bromo-2-methyl-
2-Bromo-2-methylbutane
tert-Amyl bromide
tert-Pentyl bromide
2-Methyl-2-bromobutane
1,1-Dimethylpropyl bromide
NSC 7897
Identifiers:
SMILES:
CCC(C)(C)Br
InChI:
InChI=1S/C5H11Br/c1-4-5(2,3)6/h4H2,1-3H3
Key Properties
Boiling Point
108 °C
CAS Common Chemistry
Density
0.68 g/cm³
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 | 151.05 g/mol | CAS Common Chemistry |
| 151.04699999999997 g/mol | RDKit | |
| 150.004412452 g/mol | RDKit | |
| Density | 0.68 g/cm³ | CAS Common Chemistry |
| 0.683 g/cm3 @ Temp: 17 °C | CAS Common Chemistry | |
| Boiling Point | 108 °C | CAS Common Chemistry |
| Canonical SMILES | BrC(C)(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C5H11Br/c1-4-5(2,3)6/h4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JOUWCKCVTDSMHF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromo-2-methylbutane | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.5699000000000005 | RDKit |
| Molar Refractivity | 33.29699999999999 | RDKit |
