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2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl 2-Propenoate
CAS: 307-98-2 | C11H5F15O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
307-98-2
Molecular Formula:
C11H5F15O2
Molecular Mass:
454.13 g/mol
Names and Synonyms:
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl 2-Propenoate
2-Propenoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl ester
Acrylic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl ester
1-Octanol, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-, acrylate
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl 2-propenoate
1,1-Dihydroperfluorooctyl acrylate
1H,1H-Pentadecafluorooctyl acrylate
1H,1H-Perfluorooctyl acrylate
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl prop-2-enoate
Identifiers:
SMILES:
C=CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI:
InChI=1S/C11H5F15O2/c1-2-4(27)28-3-5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)26/h2H,1,3H2
Key Properties
Boiling Point
188 °C @ Press: 740 Torr
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 | 454.13 g/mol | CAS Common Chemistry |
| 454.12899999999996 g/mol | RDKit | |
| 454.00500270000003 g/mol | RDKit | |
| Boiling Point | 188 °C @ Press: 740 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C | CAS Common Chemistry |
| InChI | InChI=1S/C11H5F15O2/c1-2-4(27)28-3-5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)26/h2H,1,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YSQGYEYXKXGAQA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl 2-propenoate | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 5.0897000000000014 | RDKit |
| Molar Refractivity | 56.892999999999994 | RDKit |
