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Molecule
1-Bromo-4-Methylpentane
CAS: 626-88-0 · C6H13Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 626-88-0
- Molecular Formula
- C6H13Br
- Molecular Mass
- 165.07 g/mol
Identifiers
CAS Registry Number
626-88-0
SMILES
CC(C)CCCBr
InChI Key
XZKFBZOAIGFZSU-UHFFFAOYSA-N
InChI
InChI=1S/C6H13Br/c1-6(2)4-3-5-7/h6H,3-5H2,1-2H3
Names and Synonyms
- 1-Bromo-4-Methylpentane Synonym
- Pentane, 1-bromo-4-methyl- Synonym
- 1-Bromo-4-methylpentane Synonym
- 4-Methylpentyl bromide Synonym
- Isohexyl bromide Synonym
- Isopentylmethyl bromide Synonym
- NSC 159166 Synonym
- 4-Methyl-1-bromopentane 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 | |
| Density | 1.17 g/cm³ | CAS Common Chemistry |
| 1.1683 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 145 °C | CAS Common Chemistry |
| Canonical SMILES | BrCCCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H13Br/c1-6(2)4-3-5-7/h6H,3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XZKFBZOAIGFZSU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Bromo-4-methylpentane | 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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MW = 165.07 g/mol; density = 1.170 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H13Br.
