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Molecule
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
Identifiers
CAS Registry Number
6223-78-5
SMILES
CC(C)(Cl)CCC(C)(C)Cl
InChI Key
HSTAGCWQAIXJQM-UHFFFAOYSA-N
InChI
InChI=1S/C8H16Cl2/c1-7(2,9)5-6-8(3,4)10/h5-6H2,1-4H3
Names and Synonyms
- 2,5-Dichloro-2,5-Dimethylhexane Synonym
- Hexane, 2,5-dichloro-2,5-dimethyl- Synonym
- 2,5-Dichloro-2,5-dimethylhexane Synonym
- 2,5-Dimethyl-2,5-dichlorohexane Synonym
- NSC 408418 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 183.12 g/mol | CAS Common Chemistry |
| 183.122 g/mol | RDKit | |
| 183.116 g/mol | chempirical lib | |
| 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 |
| 3.8014 | RDKit | |
| Molar Refractivity | 49.098000000000035 cm³/mol | RDKit |
| Formal Charge | 0 | chempirical lib |
| Ring Count | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 182.062905872 g/mol | RDKit |
| Boiling Point | 72-82 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 183.12 g/mol. Edit any field — others recompute live.
