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Molecule
1,5-Dibromo-3-Methylpentane
CAS: 4457-72-1 · C6H12Br2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4457-72-1
- Molecular Formula
- C6H12Br2
- Molecular Mass
- 243.97 g/mol
Identifiers
CAS Registry Number
4457-72-1
SMILES
CC(CCBr)CCBr
InChI Key
YDPZWUMQKMLLHC-UHFFFAOYSA-N
InChI
InChI=1S/C6H12Br2/c1-6(2-4-7)3-5-8/h6H,2-5H2,1H3
Names and Synonyms
- 1,5-Dibromo-3-Methylpentane Systematic Name
- Pentane, 1,5-dibromo-3-methyl- Synonym
- 1,5-Dibromo-3-methylpentane Synonym
- 3-Methyl-1,5-dibromopentane Synonym
- NSC 27967 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 243.97 g/mol | CAS Common Chemistry |
| 243.96999999999997 g/mol | RDKit | |
| Density | 1.61 g/cm³ | CAS Common Chemistry |
| 1.607 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | BrCCC(C)CCBr | CAS Common Chemistry |
| InChI | InChI=1S/C6H12Br2/c1-6(2-4-7)3-5-8/h6H,2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YDPZWUMQKMLLHC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,5-Dibromo-3-methylpentane | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.1925000000000017 | RDKit |
| 3.1925 | RDKit | |
| Molar Refractivity | 45.986000000000026 cm³/mol | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Exact Mass | 241.930574584 g/mol | RDKit |
| Boiling Point | 97.0-98.5 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 243.97 g/mol; density = 1.610 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12Br2.
