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Molecule
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
Identifiers
CAS Registry Number
307-98-2
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 Key
YSQGYEYXKXGAQA-UHFFFAOYSA-N
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
Names and Synonyms
- 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl 2-Propenoate Synonym
- 2-Propenoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl ester Synonym
- Acrylic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl ester Synonym
- 1-Octanol, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-, acrylate Synonym
- 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl 2-propenoate Synonym
- 1,1-Dihydroperfluorooctyl acrylate Synonym
- 1H,1H-Pentadecafluorooctyl acrylate Synonym
- 1H,1H-Perfluorooctyl acrylate Synonym
- 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl prop-2-enoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 454.13 g/mol | CAS Common Chemistry |
| 454.12899999999996 g/mol | RDKit | |
| 454.129 g/mol | RDKit | |
| 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 |
| 5.0897 | RDKit | |
| Molar Refractivity | 56.892999999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7273 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 454.00500270000003 g/mol | RDKit |
| Boiling Point | 188 °C @ 740 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 454.13 g/mol. Edit any field — others recompute live.
