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Molecule
1H,1H,11H-Eicosafluoroundecyl Acrylate
CAS: 4998-38-3 · C14H6F20O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4998-38-3
- Molecular Formula
- C14H6F20O2
- Molecular Mass
- 586.16 g/mol
Identifiers
CAS Registry Number
4998-38-3
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)C(F)(F)C(F)(F)C(F)F
InChI Key
ASJLMYWCUSHRIW-UHFFFAOYSA-N
InChI
InChI=1S/C14H6F20O2/c1-2-4(35)36-3-6(17,18)8(21,22)10(25,26)12(29,30)14(33,34)13(31,32)11(27,28)9(23,24)7(19,20)5(15)16/h2,5H,1,3H2
Names and Synonyms
- 1H,1H,11H-Eicosafluoroundecyl Acrylate Systematic Name
- 2-Propenoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-eicosafluoroundecyl ester Synonym
- Acrylic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-eicosafluoroundecyl ester Synonym
- 1-Undecanol, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-eicosafluoro-, acrylate Synonym
- 1H,1H,11H-Eicosafluoro-1-undecyl acrylate Synonym
- 1H,1H,11H-Eicosafluoroundecyl acrylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 586.16 g/mol | CAS Common Chemistry |
| 586.1600000000002 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(F)(F)C(F)F)C=C | CAS Common Chemistry |
| InChI | InChI=1S/C14H6F20O2/c1-2-4(35)36-3-6(17,18)8(21,22)10(25,26)12(29,30)14(33,34)13(31,32)11(27,28)9(23,24)7(19,20)5(15)16/h2,5H,1,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ASJLMYWCUSHRIW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1H,1H,11H-Eicosafluoroundecyl acrylate | CAS Common Chemistry |
| Heavy Atom Count | 36 | 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 | 6.698400000000004 | RDKit |
| 6.6984 | RDKit | |
| Molar Refractivity | 71.68299999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7857 | RDKit |
| 0.79 | chempirical lib | |
| Exact Mass | 586.0048438320001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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 = 586.16 g/mol. Edit any field — others recompute live.
