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Molecule
3-(1,1,2,3,3,3-Hexafluoropropoxy)-1-Propene
CAS: 59158-81-5 · C6H6F6O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 59158-81-5
- Molecular Formula
- C6H6F6O
- Molecular Mass
- 208.10 g/mol
Identifiers
CAS Registry Number
59158-81-5
SMILES
C=CCOC(F)(F)C(F)C(F)(F)F
InChI Key
ADXLBHULARLUSE-UHFFFAOYSA-N
InChI
InChI=1S/C6H6F6O/c1-2-3-13-6(11,12)4(7)5(8,9)10/h2,4H,1,3H2
Names and Synonyms
- 3-(1,1,2,3,3,3-Hexafluoropropoxy)-1-Propene Synonym
- 1-Propene, 3-(1,1,2,3,3,3-hexafluoropropoxy)- Synonym
- 3-(1,1,2,3,3,3-Hexafluoropropoxy)-1-propene Synonym
- 2H-Hexafluoropropyl allyl ether Synonym
- 1,1,1,2,3,3-Hexafluoro-3-prop-2-enoxypropane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.10 g/mol | CAS Common Chemistry |
| 208.10099999999997 g/mol | RDKit | |
| 208.101 g/mol | RDKit | |
| Canonical SMILES | FC(C(F)(F)F)C(F)(F)OCC=C | CAS Common Chemistry |
| InChI | InChI=1S/C6H6F6O/c1-2-3-13-6(11,12)4(7)5(8,9)10/h2,4H,1,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ADXLBHULARLUSE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(1,1,2,3,3,3-Hexafluoropropoxy)-1-propene | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 2.682200000000001 | RDKit |
| 2.6822 | RDKit | |
| Molar Refractivity | 32.047 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 208.032284132 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 208.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6F6O.
