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Molecule
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Heneicosafluorododecyl 2-Methyl-2-Propenoate
CAS: 2144-54-9 · C16H9F21O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2144-54-9
- Molecular Formula
- C16H9F21O2
- Molecular Mass
- 632.20 g/mol
Identifiers
CAS Registry Number
2144-54-9
SMILES
C=C(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI Key
FQHLOOOXLDQLPF-UHFFFAOYSA-N
InChI
InChI=1S/C16H9F21O2/c1-5(2)6(38)39-4-3-7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)15(33,34)16(35,36)37/h1,3-4H2,2H3
Names and Synonyms
- 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Heneicosafluorododecyl 2-Methyl-2-Propenoate Synonym
- 2-Propenoic acid, 2-methyl-, 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heneicosafluorododecyl ester Synonym
- Methacrylic acid, 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heneicosafluorododecyl ester Synonym
- 1-Dodecanol, 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heneicosafluoro-, methacrylate Synonym
- 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Heneicosafluorododecyl 2-methyl-2-propenoate Synonym
- 2-(Perfluorodecyl)ethyl methacrylate Synonym
- Perfluorodecylethyl methacrylate Synonym
- 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Heneicosafluorododecyl methacrylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 632.20 g/mol | CAS Common Chemistry |
| 632.2040000000002 g/mol | RDKit | |
| 632.204 g/mol | RDKit | |
| Boiling Point | 95-100 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCC(F)(F)C(F)(F)C(F)(F)C(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/C16H9F21O2/c1-5(2)6(38)39-4-3-7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)15(33,34)16(35,36)37/h1,3-4H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FQHLOOOXLDQLPF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Heneicosafluorododecyl 2-methyl-2-propenoate | CAS Common Chemistry |
| Heavy Atom Count | 39 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 7.775800000000005 | RDKit |
| 7.7758 | RDKit | |
| Molar Refractivity | 80.968 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8125 | RDKit |
| 0.81 | chempirical lib | |
| Exact Mass | 632.0267221480001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 632.20 g/mol. Edit any field — others recompute live.
