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Molecule
1,1,2,2,3,3,4,4,5,5,6,6-Dodecafluorohexane
CAS: 336-07-2 · C6H2F12
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 336-07-2
- Molecular Formula
- C6H2F12
- Molecular Mass
- 302.06 g/mol
Identifiers
CAS Registry Number
336-07-2
SMILES
FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChI Key
UYDBQWIWVMBDME-UHFFFAOYSA-N
InChI
InChI=1S/C6H2F12/c7-1(8)3(11,12)5(15,16)6(17,18)4(13,14)2(9)10/h1-2H
Names and Synonyms
- 1,1,2,2,3,3,4,4,5,5,6,6-Dodecafluorohexane Synonym
- Hexane, 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro- Synonym
- 1,1,2,2,3,3,4,4,5,5,6,6-Dodecafluorohexane Synonym
- 1H,6H-Perfluorohexane Synonym
- α,ω-Dihydroperfluorohexane Synonym
- 1H,6H-Dodecafluorohexane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 302.06 g/mol | CAS Common Chemistry |
| 302.05799999999994 g/mol | RDKit | |
| 302.058 g/mol | RDKit | |
| Boiling Point | 85 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C6H2F12/c7-1(8)3(11,12)5(15,16)6(17,18)4(13,14)2(9)10/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=UYDBQWIWVMBDME-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1,2,2,3,3,4,4,5,5,6,6-Dodecafluorohexane | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.0578 | RDKit |
| Molar Refractivity | 31.796000000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 301.996488704 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 302.06 g/mol. Edit any field — others recompute live.
