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Molecule
3,3,4,4,5,5,6,6-Octafluoro-1,7-Octadiene
CAS: 678-65-9 · C8H6F8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 678-65-9
- Molecular Formula
- C8H6F8
- Molecular Mass
- 254.12 g/mol
Identifiers
CAS Registry Number
678-65-9
SMILES
C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C=C
InChI Key
XRSMAKAYKVRPSA-UHFFFAOYSA-N
InChI
InChI=1S/C8H6F8/c1-3-5(9,10)7(13,14)8(15,16)6(11,12)4-2/h3-4H,1-2H2
Names and Synonyms
- 3,3,4,4,5,5,6,6-Octafluoro-1,7-Octadiene Synonym
- 1,7-Octadiene, 3,3,4,4,5,5,6,6-octafluoro- Synonym
- 3,3,4,4,5,5,6,6-Octafluoro-1,7-octadiene Synonym
- 1,4-Divinyloctafluorobutane Synonym
- 1,4-Divinylperfluorobutane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 254.12 g/mol | CAS Common Chemistry |
| 254.11999999999995 g/mol | RDKit | |
| Density | 1.36 g/cm³ | CAS Common Chemistry |
| 1.361 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 123 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(C=C)C(F)(F)C(F)(F)C(F)(F)C=C | CAS Common Chemistry |
| InChI | InChI=1S/C8H6F8/c1-3-5(9,10)7(13,14)8(15,16)6(11,12)4-2/h3-4H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XRSMAKAYKVRPSA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,3,4,4,5,5,6,6-Octafluoro-1,7-octadiene | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 3.8996000000000013 | RDKit |
| 3.8996 | RDKit | |
| Molar Refractivity | 40.182000000000016 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 254.034175952 g/mol | RDKit |
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 = 254.12 g/mol; density = 1.360 g/mL. Edit any field — others recompute live.
