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Molecule
2,2,3,3,4,4,4-Heptafluorobutyl 2-Methyl-2-Propenoate
CAS: 13695-31-3 · C8H7F7O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 13695-31-3
- Molecular Formula
- C8H7F7O2
- Molecular Mass
- 268.13 g/mol
Identifiers
CAS Registry Number
13695-31-3
SMILES
C=C(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)F
InChI Key
VIEHKBXCWMMOOU-UHFFFAOYSA-N
InChI
InChI=1S/C8H7F7O2/c1-4(2)5(16)17-3-6(9,10)7(11,12)8(13,14)15/h1,3H2,2H3
Names and Synonyms
- 2,2,3,3,4,4,4-Heptafluorobutyl 2-Methyl-2-Propenoate Systematic Name
- 2-Propenoic acid, 2-methyl-, 2,2,3,3,4,4,4-heptafluorobutyl ester Synonym
- Methacrylic acid, 2,2,3,3,4,4,4-heptafluorobutyl ester Synonym
- 1-Butanol, 2,2,3,3,4,4,4-heptafluoro-, methacrylate Synonym
- 2,2,3,3,4,4,4-Heptafluorobutyl 2-methyl-2-propenoate Synonym
- 2,2,3,3,4,4,4-Heptafluorobutyl methacrylate Synonym
- 2,2,3,3,4,4,4-Hexafluorobutyl methacrylate Synonym
- 1H,1H-Heptafluorobutyl methacrylate Synonym
- 2,2,3,3,4,4,4-Heptafluorobutyl 2-methylprop-2-enoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 268.13 g/mol | CAS Common Chemistry |
| 268.12799999999993 g/mol | RDKit | |
| 268.128 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC(F)(F)C(F)(F)C(F)(F)F)C(=C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7F7O2/c1-4(2)5(16)17-3-6(9,10)7(11,12)8(13,14)15/h1,3H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VIEHKBXCWMMOOU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,2,3,3,4,4,4-Heptafluorobutyl 2-methyl-2-propenoate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.938600000000001 | RDKit |
| 2.9386 | RDKit | |
| Molar Refractivity | 41.72200000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 268.03342700400003 g/mol | RDKit |
| Boiling Point | 55-56 °C @ 30 Torr | CAS Common Chemistry |
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 = 268.13 g/mol. Edit any field — others recompute live.
