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Molecule
Perfluoro-1,3-Dimethylcyclohexane
CAS: 335-27-3 · C8F16
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 335-27-3
- Molecular Formula
- C8F16
- Molecular Mass
- 400.06 g/mol
Identifiers
CAS Registry Number
335-27-3
SMILES
FC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C1(F)F
InChI Key
LOQGSOTUHASIHI-UHFFFAOYSA-N
InChI
InChI=1S/C8F16/c9-1(7(19,20)21)3(11,12)2(10,8(22,23)24)5(15,16)6(17,18)4(1,13)14
Names and Synonyms
- Perfluoro-1,3-Dimethylcyclohexane Synonym
- Cyclohexane, 1,1,2,2,3,3,4,5,5,6-decafluoro-4,6-bis(trifluoromethyl)- Synonym
- Cyclohexane, decafluoro-1,3-bis(trifluoromethyl)- Synonym
- 1,1,2,2,3,3,4,5,5,6-Decafluoro-4,6-bis(trifluoromethyl)cyclohexane Synonym
- Perfluoro(1,3-dimethylcyclohexane) Synonym
- Decafluoro-1,3-bis(trifluoromethyl)cyclohexane Synonym
- Flutec PP 3 Synonym
- PP 3 Synonym
- Carbogal Synonym
- Flutec PC 3 Synonym
- NSC 4782 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 400.06 g/mol | CAS Common Chemistry |
| 400.0559999999999 g/mol | RDKit | |
| 400.056 g/mol | RDKit | |
| Density | 1.86 g/cm³ | CAS Common Chemistry |
| 1.8560 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Perfluoro-1,3-dimethylcyclohexane | CAS Common Chemistry |
| Boiling Point | 102 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C1(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8F16/c9-1(7(19,20)21)3(11,12)2(10,8(22,23)24)5(15,16)6(17,18)4(1,13)14 | CAS Common Chemistry |
| InChI Key | InChIKey=LOQGSOTUHASIHI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -70 °C | CAS Common Chemistry |
| Name | Perfluoro(1,3-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 |
| 5.0824 | RDKit | |
| Molar Refractivity | 39.57599999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 399.97445152 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 = 400.06 g/mol; density = 1.860 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8F16.
