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2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl 2-Methyl-2-Propenoate
CAS: 3934-23-4 | C12H7F15O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3934-23-4
Molecular Formula:
C12H7F15O2
Molecular Mass:
468.16 g/mol
Names and Synonyms:
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl 2-Methyl-2-Propenoate
2-Propenoic acid, 2-methyl-, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl ester
Methacrylic 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-, methacrylate
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl 2-methyl-2-propenoate
1H,1H-Pentadecafluoro-1-octyl methacrylate
1H,1H-Pentadecafluorooctyl methacrylate
1,1-Dihydroperfluorooctyl methacrylate
Nyebar
1H,1H-Perfluorooctyl methacrylate
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl methacrylate
Identifiers:
SMILES:
C=C(C)C(=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/C12H7F15O2/c1-4(2)5(28)29-3-6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)27/h1,3H2,2H3
Key Properties
Boiling Point
95-102 °C @ Press: 20-21 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 | 468.16 g/mol | CAS Common Chemistry |
| 468.1559999999999 g/mol | RDKit | |
| 468.02065276400003 g/mol | RDKit | |
| 468.156 g/mol | RDKit | |
| Boiling Point | 95-102 °C @ Press: 20-21 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)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H7F15O2/c1-4(2)5(28)29-3-6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)27/h1,3H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RUEKTOVLVIXOHT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl 2-methyl-2-propenoate | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| 10 | chempirical lib | |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 5.479800000000002 | RDKit |
| 5.4798 | RDKit | |
| 8.02 | chempirical lib | |
| Molar Refractivity | 61.50999999999999 | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
