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6-Bromo-2-Hexanone
CAS: 10226-29-6 | C6H11BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10226-29-6
Molecular Formula:
C6H11BrO
Molecular Mass:
179.06 g/mol
Names and Synonyms:
6-Bromo-2-Hexanone
2-Hexanone, 6-bromo-
6-Bromo-2-hexanone
1-Bromo-5-hexanone
5-Oxohexyl bromide
Identifiers:
SMILES:
CC(=O)CCCCBr
InChI:
InChI=1S/C6H11BrO/c1-6(8)4-2-3-5-7/h2-5H2,1H3
Key Properties
Boiling Point
216 °C
CAS Common Chemistry
Density
1.33 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 | 179.06 g/mol | CAS Common Chemistry |
| 179.05700000000002 g/mol | RDKit | |
| 177.999327072 g/mol | RDKit | |
| Density | 1.33 g/cm³ | CAS Common Chemistry |
| 1.33 g/cm3 @ Temp: 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 | RDKit |
