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Molecule
2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluorononyl)Oxirane
CAS: 38565-53-6 · C11H5F17O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 38565-53-6
- Molecular Formula
- C11H5F17O
- Molecular Mass
- 476.13 g/mol
Identifiers
CAS Registry Number
38565-53-6
SMILES
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC1CO1
InChI Key
HMXSIEIEXLGIET-UHFFFAOYSA-N
InChI
InChI=1S/C11H5F17O/c12-4(13,1-3-2-29-3)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h3H,1-2H2
Names and Synonyms
- 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluorononyl)Oxirane Synonym
- Oxirane, 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)- Synonym
- Oxirane, (2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)- Synonym
- 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluorononyl)oxirane Synonym
- 3-Perfluorooctyl-1,2-epoxypropane Synonym
- (2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluorononyl)oxirane Synonym
- 1,2-Epoxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecane Synonym
- 3-(Perfluorooctyl)propylene oxide Synonym
- 3-(2-Perfluoro-n-octyl)-1,2-epoxypropane Synonym
- H 010 Synonym
- 3-Perfluorooctyl-1,2-propene oxide Synonym
- 1,2-Epoxy-1H,1H,2H,3H,3H-heptadecafluoroundecane Synonym
- [(Perfluorooctyl)methyl]oxirane Synonym
- 3-Perfluorooctyl-1,2-propeneoxide Synonym
- E 0462 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 476.13 g/mol | CAS Common Chemistry |
| 476.1260000000001 g/mol | RDKit | |
| 476.126 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C(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/C11H5F17O/c12-4(13,1-3-2-29-3)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h3H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HMXSIEIEXLGIET-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 76-78 °C | CAS Common Chemistry |
| Name | 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluorononyl)oxirane | CAS Common Chemistry |
| Heavy Atom Count | 29 | 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 | 5.7847000000000035 | RDKit |
| 5.7847 | RDKit | |
| Molar Refractivity | 55.04100000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 476.00689452 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 476.13 g/mol. Edit any field — others recompute live.
