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Molecule
1,1,7-Trihydrododecafluoroheptyl Methacrylate
CAS: 2261-99-6 · C11H8F12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2261-99-6
- Molecular Formula
- C11H8F12O2
- Molecular Mass
- 400.16 g/mol
Identifiers
CAS Registry Number
2261-99-6
SMILES
C=C(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChI Key
YJKHMSPWWGBKTN-UHFFFAOYSA-N
InChI
InChI=1S/C11H8F12O2/c1-4(2)5(24)25-3-7(14,15)9(18,19)11(22,23)10(20,21)8(16,17)6(12)13/h6H,1,3H2,2H3
Names and Synonyms
- 1,1,7-Trihydrododecafluoroheptyl Methacrylate Systematic Name
- 2-Propenoic acid, 2-methyl-, 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl ester Synonym
- Methacrylic acid, 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl ester Synonym
- 1-Heptanol, 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-, methacrylate Synonym
- 1,1,7-Trihydrododecafluoroheptyl methacrylate Synonym
- α,α,ω-Trihydroperfluoroheptyl methacrylate Synonym
- 1H,1H,7H-Dodecafluoroheptyl methacrylate Synonym
- M 5610 Synonym
- 1H,1H,7H-Perfluoroheptyl methacrylate Synonym
- 2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoroheptyl 2-methylprop-2-enoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 400.16 g/mol | CAS Common Chemistry |
| 400.1589999999999 g/mol | RDKit | |
| 400.159 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(=C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H8F12O2/c1-4(2)5(24)25-3-7(14,15)9(18,19)11(22,23)10(20,21)8(16,17)6(12)13/h6H,1,3H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YJKHMSPWWGBKTN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1,7-Trihydrododecafluoroheptyl methacrylate | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 4.547300000000002 | RDKit |
| 4.5473 | RDKit | |
| Molar Refractivity | 56.512 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7273 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 400.033268136 g/mol | RDKit |
| Boiling Point | 112 °C @ 40 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 400.16 g/mol. Edit any field — others recompute live.
