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Molecule
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
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Basic Information
- CAS Registry Number
- 38565-52-5
- Molecular Formula
- C9H5F13O
- Molecular Mass
- 376.11 g/mol
Identifiers
CAS Registry Number
38565-52-5
SMILES
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC1CO1
InChI Key
KGYUZRBIQCDOCN-UHFFFAOYSA-N
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
Names and Synonyms
- 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptyl)Oxirane Synonym
- Oxirane, 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)- Synonym
- Oxirane, (2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)- Synonym
- 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptyl)oxirane Synonym
- 3-(Perfluorohexyl)propylene oxide Synonym
- 3-Perfluorohexyl-1,2-epoxypropane Synonym
- E 1630 Synonym
- 2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptyloxirane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 376.11 g/mol | CAS Common Chemistry |
| 376.1120000000001 g/mol | RDKit | |
| 376.112 g/mol | RDKit | |
| 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 |
| 4.5141 | RDKit | |
| Molar Refractivity | 45.14700000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 376.01328164 g/mol | RDKit |
| Boiling Point | 120 °C @ 0.5 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.
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MW = 376.11 g/mol. Edit any field — others recompute live.
