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2-(2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptyl)Oxirane
CAS: 38565-52-5 | C9H5F13O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
38565-52-5
Molecular Formula:
C9H5F13O
Molecular Mass:
376.11 g/mol
Names and Synonyms:
2-(2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptyl)Oxirane
Oxirane, 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)-
Oxirane, (2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)-
2-(2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptyl)oxirane
3-(Perfluorohexyl)propylene oxide
3-Perfluorohexyl-1,2-epoxypropane
E 1630
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptyloxirane
Identifiers:
SMILES:
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC1CO1
InChI:
InChI=1S/C9H5F13O/c10-4(11,1-3-2-23-3)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h3H,1-2H2
Key Properties
Boiling Point
120 °C @ Press: 0.5 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 376.11 g/mol | CAS Common Chemistry |
| 376.1120000000001 g/mol | RDKit | |
| 376.01328164 g/mol | RDKit | |
| Boiling Point | 120 °C @ Press: 0.5 Torr | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC1OC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H5F13O/c10-4(11,1-3-2-23-3)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h3H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KGYUZRBIQCDOCN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptyl)oxirane | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.53 Ų | RDKit |
| LogP | 4.514100000000001 | RDKit |
| Molar Refractivity | 45.14700000000002 | RDKit |
