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Molecule
2-Propenoic Acid, 2-Methyl-, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Hexadecafluorononyl Ester
CAS: 1841-46-9 · C13H8F16O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1841-46-9
- Molecular Formula
- C13H8F16O2
- Molecular Mass
- 500.17 g/mol
Identifiers
CAS Registry Number
1841-46-9
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)C(F)F
InChI Key
XAENZTGUQXVFPQ-UHFFFAOYSA-N
InChI
InChI=1S/C13H8F16O2/c1-4(2)5(30)31-3-7(16,17)9(20,21)11(24,25)13(28,29)12(26,27)10(22,23)8(18,19)6(14)15/h6H,1,3H2,2H3
Names and Synonyms
- 2-Propenoic Acid, 2-Methyl-, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Hexadecafluorononyl Ester Systematic Name
- 2-Propenoic acid, 2-methyl-, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl ester Synonym
- Methacrylic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl ester Synonym
- 1H,1H,9H-Hexadecafluoro-1-nonyl methacrylate Synonym
- 1,1,9-Trihydroperfluorononyl methacrylate Synonym
- 1H,1H,9H-Hexadecafluorononyl methacrylate Synonym
- 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Hexadecafluorononyl 2-methylprop-2-enoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 500.17 g/mol | CAS Common Chemistry |
| 500.1729999999999 g/mol | RDKit | |
| 500.173 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)C(F)F)C(=C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H8F16O2/c1-4(2)5(30)31-3-7(16,17)9(20,21)11(24,25)13(28,29)12(26,27)10(22,23)8(18,19)6(14)15/h6H,1,3H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XAENZTGUQXVFPQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Propenoic acid, 2-methyl-, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl ester | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 5.8179000000000025 | RDKit |
| 5.8179 | RDKit | |
| Molar Refractivity | 66.40599999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7692 | RDKit |
| 0.77 | chempirical lib | |
| Exact Mass | 500.026881016 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 = 500.17 g/mol. Edit any field — others recompute live.
