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Molecule
1H,1H,2H-Perfluoro-1-Dodecene
CAS: 30389-25-4 · C12H3F21
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 30389-25-4
- Molecular Formula
- C12H3F21
- Molecular Mass
- 546.11 g/mol
Identifiers
CAS Registry Number
30389-25-4
SMILES
C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI Key
UCHSAVGOZUCXHC-UHFFFAOYSA-N
InChI
InChI=1S/C12H3F21/c1-2-3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)33/h2H,1H2
Names and Synonyms
- 1H,1H,2H-Perfluoro-1-Dodecene Synonym
- 1-Dodecene, 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heneicosafluoro- Synonym
- 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Heneicosafluoro-1-dodecene Synonym
- 1,1,2-Trihydroperfluoro-1-dodecene Synonym
- 1,1,2-Trihydroperfluorododecene Synonym
- 1H,1H,2H-Perfluoro-1-dodecene Synonym
- 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Heneicosafluorododecene Synonym
- (Perfluorodecyl)ethylene Synonym
- 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Henicosafluorododec-1-ene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 546.11 g/mol | CAS Common Chemistry |
| 546.114 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C=C | CAS Common Chemistry |
| InChI | InChI=1S/C12H3F21/c1-2-3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)33/h2H,1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UCHSAVGOZUCXHC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1H,1H,2H-Perfluoro-1-dodecene | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 7.452400000000004 | RDKit |
| 7.4524 | RDKit | |
| Molar Refractivity | 60.77499999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 545.989942716 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 546.11 g/mol. Edit any field — others recompute live.
