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Molecule
6-Bromo-2-Hexanone
CAS: 10226-29-6 · C6H11BrO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10226-29-6
- Molecular Formula
- C6H11BrO
- Molecular Mass
- 179.06 g/mol
Identifiers
CAS Registry Number
10226-29-6
SMILES
CC(=O)CCCCBr
InChI Key
CZGOECYPTLSLNI-UHFFFAOYSA-N
InChI
InChI=1S/C6H11BrO/c1-6(8)4-2-3-5-7/h2-5H2,1H3
Names and Synonyms
- 6-Bromo-2-Hexanone Synonym
- 2-Hexanone, 6-bromo- Synonym
- 6-Bromo-2-hexanone Synonym
- 1-Bromo-5-hexanone Synonym
- 5-Oxohexyl bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.06 g/mol | CAS Common Chemistry |
| 179.05700000000002 g/mol | RDKit | |
| 179.057 g/mol | RDKit | |
| Density | 1.33 g/cm³ | CAS Common Chemistry |
| 1.33 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 216 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C)CCCCBr | CAS Common Chemistry |
| InChI | InChI=1S/C6H11BrO/c1-6(8)4-2-3-5-7/h2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CZGOECYPTLSLNI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Bromo-2-hexanone | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.1406 | RDKit |
| Molar Refractivity | 38.326 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 177.999327072 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 179.06 g/mol; density = 1.330 g/mL. Edit any field — others recompute live.
