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Perfluoro-1,2-Dimethylcyclohexane
CAS: 306-98-9 | C8F16
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
306-98-9
Molecular Formula:
C8F16
Molecular Mass:
400.06 g/mol
Names and Synonyms:
Perfluoro-1,2-Dimethylcyclohexane
Cyclohexane, 1,1,2,2,3,3,4,4,5,6-decafluoro-5,6-bis(trifluoromethyl)-
Cyclohexane, decafluoro-1,2-bis(trifluoromethyl)-
1,1,2,2,3,3,4,4,5,6-Decafluoro-5,6-bis(trifluoromethyl)cyclohexane
Perfluoro-1,2-dimethylcyclohexane
Identifiers:
SMILES:
FC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)C(F)(F)F
InChI:
InChI=1S/C8F16/c9-1(7(19,20)21)2(10,8(22,23)24)4(13,14)6(17,18)5(15,16)3(1,11)12
Key Properties
Boiling Point
101.5 °C
CAS Common Chemistry
Melting Point
-56 °C
CAS Common Chemistry
Density
1.87 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 | 400.06 g/mol | CAS Common Chemistry |
| 400.0559999999999 g/mol | RDKit | |
| 399.97445152 g/mol | RDKit | |
| Density | 1.87 g/cm³ | CAS Common Chemistry |
| 1.8672 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 101.5 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8F16/c9-1(7(19,20)21)2(10,8(22,23)24)4(13,14)6(17,18)5(15,16)3(1,11)12 | CAS Common Chemistry |
| InChI Key | InChIKey=GHBZJUJZNRLHBI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -56 °C | CAS Common Chemistry |
| Name | Perfluoro-1,2-dimethylcyclohexane | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.082400000000002 | RDKit |
| Molar Refractivity | 39.576 | RDKit |
