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Molecule
Perfluorohexyloctane
CAS: 133331-77-8 · C14H17F13
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 133331-77-8
- Molecular Formula
- C14H17F13
- Molecular Mass
- 432.26 g/mol
Identifiers
CAS Registry Number
133331-77-8
SMILES
CCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI Key
WRYIIOKOQSICTB-UHFFFAOYSA-N
InChI
InChI=1S/C14H17F13/c1-2-3-4-5-6-7-8-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h2-8H2,1H3
Names and Synonyms
- Perfluorohexyloctane Synonym
- Tetradecane, 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro- Synonym
- 1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluorotetradecane Synonym
- Perfluorohexyloctane Synonym
- F 6H8 Synonym
- 8-(Perfluorohexyl)octane Synonym
- 1-(Perfluorohexyl)octane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 432.26 g/mol | CAS Common Chemistry |
| 432.26399999999995 g/mol | RDKit | |
| 432.264 g/mol | RDKit | |
| Density | 1.33 g/cm³ | CAS Common Chemistry |
| 1.331 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 340 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C14H17F13/c1-2-3-4-5-6-7-8-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h2-8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WRYIIOKOQSICTB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 4.96 °C | CAS Common Chemistry |
| Name | Perfluorohexyloctane | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 7.475800000000005 | RDKit |
| 7.4758 | RDKit | |
| Molar Refractivity | 68.78300000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 432.112267404 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 432.26 g/mol; density = 1.330 g/mL. Edit any field — others recompute live.
