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1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluorooctane
CAS: 335-65-9 | C8HF17
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
335-65-9
Molecular Formula:
C8HF17
Molecular Mass:
420.06 g/mol
Names and Synonyms:
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluorooctane
Octane, 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluorooctane
1H-Perfluorooctane
1-Hydroperfluorooctane
Identifiers:
SMILES:
FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI:
InChI=1S/C8HF17/c9-1(10)2(11,12)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)25/h1H
Key Properties
Boiling Point
118-119 °C
CAS Common Chemistry
Density
1.76 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 | 420.06 g/mol | CAS Common Chemistry |
| 420.06199999999995 g/mol | RDKit | |
| 419.98067977200003 g/mol | RDKit | |
| Density | 1.76 g/cm³ | CAS Common Chemistry |
| 1.760 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 118-119 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8HF17/c9-1(10)2(11,12)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)25/h1H | CAS Common Chemistry |
| InChI Key | InChIKey=KBHBUUBXEQUIMV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluorooctane | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.625600000000002 | RDKit |
| Molar Refractivity | 41.741 | RDKit |
