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Molecule
Perfluoro(2-Methylpentane)
CAS: 355-04-4 · C6F14
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 355-04-4
- Molecular Formula
- C6F14
- Molecular Mass
- 338.04 g/mol
Identifiers
CAS Registry Number
355-04-4
SMILES
FC(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChI Key
ROVMKEZVKFJNBD-UHFFFAOYSA-N
InChI
InChI=1S/C6F14/c7-1(4(12,13)14,5(15,16)17)2(8,9)3(10,11)6(18,19)20
Names and Synonyms
- Perfluoro(2-Methylpentane) Synonym
- Pentane, 1,1,1,2,2,3,3,4,5,5,5-undecafluoro-4-(trifluoromethyl)- Synonym
- Pentane, undecafluoro-2-(trifluoromethyl)- Synonym
- 1,1,1,2,2,3,3,4,5,5,5-Undecafluoro-4-(trifluoromethyl)pentane Synonym
- Perfluoro(2-methylpentane) Synonym
- Tetradecafluoro-2-methylpentane Synonym
- Undecafluoro-2-(trifluoromethyl)pentane Synonym
- 2-(Trifluoromethyl)perfluoropentane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 338.04 g/mol | CAS Common Chemistry |
| 338.03799999999995 g/mol | RDKit | |
| 338.038 g/mol | RDKit | |
| Density | 1.73 g/cm³ | CAS Common Chemistry |
| 1.7326 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 57.6 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C6F14/c7-1(4(12,13)14,5(15,16)17)2(8,9)3(10,11)6(18,19)20 | CAS Common Chemistry |
| InChI Key | InChIKey=ROVMKEZVKFJNBD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -119 °C | CAS Common Chemistry |
| Name | Perfluoro(2-methylpentane) | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.652200000000001 | RDKit |
| 4.6522 | RDKit | |
| Molar Refractivity | 31.898 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 337.97764508 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 338.04 g/mol; density = 1.730 g/mL. Edit any field — others recompute live.
