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Molecule
2-Propenoic Acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Hexadecafluorononyl Ester
CAS: 4180-26-1 · C12H6F16O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4180-26-1
- Molecular Formula
- C12H6F16O2
- Molecular Mass
- 486.15 g/mol
Identifiers
CAS Registry Number
4180-26-1
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
InChI Key
QXDKTLFTMZTCKT-UHFFFAOYSA-N
InChI
InChI=1S/C12H6F16O2/c1-2-4(29)30-3-6(15,16)8(19,20)10(23,24)12(27,28)11(25,26)9(21,22)7(17,18)5(13)14/h2,5H,1,3H2
Names and Synonyms
- 2-Propenoic Acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Hexadecafluorononyl Ester Systematic Name
- 2-Propenoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl ester Synonym
- Acrylic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl ester Synonym
- 1-Nonanol, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-, acrylate Synonym
- 1,1,9-Trihydroperfluorononyl acrylate Synonym
- 1H,1H,9H-Hexadecafluoro-1-nonyl acrylate Synonym
- 1H,1H,9H-Hexadecafluorononyl acrylate Synonym
- 1H,1H,9H-Perfluorononyl acrylate Synonym
- R 5810 Synonym
- 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Hexadecafluorononyl acrylate Synonym
- 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Hexadecafluorononyl prop-2-enoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 486.15 g/mol | CAS Common Chemistry |
| 486.14599999999996 g/mol | RDKit | |
| 486.146 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 | CAS Common Chemistry |
| InChI | InChI=1S/C12H6F16O2/c1-2-4(29)30-3-6(15,16)8(19,20)10(23,24)12(27,28)11(25,26)9(21,22)7(17,18)5(13)14/h2,5H,1,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QXDKTLFTMZTCKT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Propenoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl ester | CAS Common Chemistry |
| Heavy Atom Count | 30 | 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 | 5.427800000000002 | RDKit |
| 5.4278 | RDKit | |
| Molar Refractivity | 61.788999999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 486.011230952 g/mol | RDKit |
| Boiling Point | 87-88 °C @ 6 Torr | CAS Common Chemistry |
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 = 486.15 g/mol. Edit any field — others recompute live.
