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Molecule
2-[2,2,3,3,4,4,5,5,6,6,7,7,8,9,9,9-Hexadecafluoro-8-(Trifluoromethyl)Nonyl]Oxirane
CAS: 41925-33-1 · C12H5F19O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 41925-33-1
- Molecular Formula
- C12H5F19O
- Molecular Mass
- 526.13 g/mol
Identifiers
CAS Registry Number
41925-33-1
SMILES
FC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC1CO1
InChI Key
ZFJPGQQBBNLQOX-UHFFFAOYSA-N
InChI
InChI=1S/C12H5F19O/c13-4(14,1-3-2-32-3)6(16,17)8(20,21)10(24,25)9(22,23)7(18,19)5(15,11(26,27)28)12(29,30)31/h3H,1-2H2
Names and Synonyms
- 2-[2,2,3,3,4,4,5,5,6,6,7,7,8,9,9,9-Hexadecafluoro-8-(Trifluoromethyl)Nonyl]Oxirane Systematic Name
- Oxirane, 2-[2,2,3,3,4,4,5,5,6,6,7,7,8,9,9,9-hexadecafluoro-8-(trifluoromethyl)nonyl]- Synonym
- Oxirane, [2,2,3,3,4,4,5,5,6,6,7,7,8,9,9,9-hexadecafluoro-8-(trifluoromethyl)nonyl]- Synonym
- 2-[2,2,3,3,4,4,5,5,6,6,7,7,8,9,9,9-Hexadecafluoro-8-(trifluoromethyl)nonyl]oxirane Synonym
- Perfluoroisononylpropylene oxide Synonym
- 3-Perfluoro(7-methyloctyl)-1,2-epoxypropane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 526.13 g/mol | CAS Common Chemistry |
| 526.133 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC1OC1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H5F19O/c13-4(14,1-3-2-32-3)6(16,17)8(20,21)10(24,25)9(22,23)7(18,19)5(15,11(26,27)28)12(29,30)31/h3H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZFJPGQQBBNLQOX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-[2,2,3,3,4,4,5,5,6,6,7,7,8,9,9,9-Hexadecafluoro-8-(trifluoromethyl)nonyl]oxirane | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.53 Ų | RDKit |
| LogP | 6.420000000000004 | RDKit |
| 6.42 | RDKit | |
| Molar Refractivity | 59.98800000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 526.0037009600001 g/mol | RDKit |
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.
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MW = 526.13 g/mol. Edit any field — others recompute live.
