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2,5-Dichloro-2,5-Dimethylhexane
CAS: 6223-78-5 | C8H16Cl2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6223-78-5
Molecular Formula:
C8H16Cl2
Molecular Mass:
183.12 g/mol
Names and Synonyms:
2,5-Dichloro-2,5-Dimethylhexane
Hexane, 2,5-dichloro-2,5-dimethyl-
2,5-Dichloro-2,5-dimethylhexane
2,5-Dimethyl-2,5-dichlorohexane
NSC 408418
Identifiers:
SMILES:
CC(C)(Cl)CCC(C)(C)Cl
InChI:
InChI=1S/C8H16Cl2/c1-7(2,9)5-6-8(3,4)10/h5-6H2,1-4H3
Key Properties
Boiling Point
72-82 °C @ Press: 12 Torr
CAS Common Chemistry
Melting Point
67.5 °C
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 | 183.12 g/mol | CAS Common Chemistry |
| 183.122 g/mol | RDKit | |
| 182.062905872 g/mol | RDKit | |
| Boiling Point | 72-82 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC(C)(C)CCC(Cl)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H16Cl2/c1-7(2,9)5-6-8(3,4)10/h5-6H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HSTAGCWQAIXJQM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 67.5 °C | CAS Common Chemistry |
| Name | 2,5-Dichloro-2,5-dimethylhexane | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 3.8014000000000028 | RDKit |
| Molar Refractivity | 49.098000000000035 | RDKit |
