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1-Bromo-3-Methylbutane
CAS: 107-82-4 | C5H11Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
107-82-4
Molecular Formula:
C5H11Br
Molecular Weight:
151.047 g/mol
Names and Synonyms:
1-Bromo-3-Methylbutane
NSC 9240
Isobutylmethyl bromide
3-Methyl-1-bromobutane
3-Methylbutyl bromide
Isoamyl bromide
Isopentyl bromide
4-Bromo-2-methylbutane
1-Bromo-3-methylbutane
Butane, 1-bromo-3-methyl-
Identifiers:
SMILES:
CC(C)CCBr
InChI:
InChI=1S/C5H11Br/c1-5(2)3-4-6/h5H,3-4H2,1-2H3
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 |
|---|---|---|---|
| Molecular | Molecular Weight | 151.047 g/mol | RDKit |
| Exact | Exact Molecular Weight | 150.004412452 g/mol | RDKit |
| Heavy | Heavy Atom Count | 6 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 0.0 Ų | RDKit |
| Physical Properties | LogP | 2.4274000000000004 | RDKit |
| molecular_mass | 151.05 g/mol | Legacy Database | |
| density | 1.14 g/cm³ | Legacy Database | |
| cas-boiling-point | 120.4 °C | Legacy Database | |
| cas-canonical-smile | BrCCC(C)C | Legacy Database | |
| cas-density | 1.13653 g/cm3 @ Temp: 0 °C | Legacy Database | |
| cas-inchi | InChI=1S/C5H11Br/c1-5(2)3-4-6/h5H,3-4H2,1-2H3 | Legacy Database | |
| cas-inchi-key | InChIKey=YXZFFTJAHVMMLF-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | -112 °C | Legacy Database | |
| cas-name | 1-Bromo-3-methylbutane | Legacy Database | |
| Molar | Molar Refractivity | 33.24899999999999 | RDKit |
