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2-Propenoic Acid, 2-Methyl-, 4,4,5,5,6,6,7,7,8,9,9,9-Dodecafluoro-2-Hydroxy-8-(Trifluoromethyl)Nonyl Ester
CAS: 16083-81-1 | C14H11F15O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16083-81-1
Molecular Formula:
C14H11F15O3
Molecular Mass:
512.21 g/mol
Names and Synonyms:
2-Propenoic Acid, 2-Methyl-, 4,4,5,5,6,6,7,7,8,9,9,9-Dodecafluoro-2-Hydroxy-8-(Trifluoromethyl)Nonyl Ester
2-Propenoic acid, 2-methyl-, 4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-2-hydroxy-8-(trifluoromethyl)nonyl ester
Methacrylic acid, 4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-2-hydroxy-8-(trifluoromethyl)nonyl ester
1,2-Nonanediol, 4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-8-(trifluoromethyl)-, 1-methacrylate
4,4,5,5,6,6,7,7,8,9,9,9-Dodecafluoro-2-hydroxy-8-(trifluoromethyl)nonylmethacrylate
Identifiers:
SMILES:
C=C(C)C(=O)OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChI:
InChI=1S/C14H11F15O3/c1-5(2)7(31)32-4-6(30)3-8(15,16)10(18,19)12(22,23)11(20,21)9(17,13(24,25)26)14(27,28)29/h6,30H,1,3-4H2,2H3
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 | 512.21 g/mol | CAS Common Chemistry |
| 512.209 g/mol | RDKit | |
| 512.046867512 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)C(=C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H11F15O3/c1-5(2)7(31)32-4-6(30)3-8(15,16)10(18,19)12(22,23)11(20,21)9(17,13(24,25)26)14(27,28)29/h6,30H,1,3-4H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RPDBRTLKDYJCCE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Propenoic acid, 2-methyl-, 4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-2-hydroxy-8-(trifluoromethyl)nonyl ester | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 5.230800000000003 | RDKit |
| Molar Refractivity | 72.13379999999998 | RDKit |
