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Molecule
3-Ethoxy-1,1,1,2,3,4,4,5,5,6,6,6-Dodecafluoro-2-(Trifluoromethyl)Hexane
CAS: 297730-93-9 · C9H5F15O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 297730-93-9
- Molecular Formula
- C9H5F15O
- Molecular Mass
- 414.11 g/mol
Identifiers
CAS Registry Number
297730-93-9
SMILES
CCOC(F)(C(F)(F)C(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F
InChI Key
HHBBIOLEJRWIGU-UHFFFAOYSA-N
InChI
InChI=1S/C9H5F15O/c1-2-25-6(15,3(10,7(16,17)18)8(19,20)21)4(11,12)5(13,14)9(22,23)24/h2H2,1H3
Names and Synonyms
- 3-Ethoxy-1,1,1,2,3,4,4,5,5,6,6,6-Dodecafluoro-2-(Trifluoromethyl)Hexane Synonym
- Hexane, 3-ethoxy-1,1,1,2,3,4,4,5,5,6,6,6-dodecafluoro-2-(trifluoromethyl)- Synonym
- 3-Ethoxy-1,1,1,2,3,4,4,5,5,6,6,6-dodecafluoro-2-(trifluoromethyl)hexane Synonym
- 3-Ethoxyperfluoro(2-methylhexane) Synonym
- HFE 7500 Synonym
- Novec HFE 7500 Synonym
- Novec Engineered Fluid HFE 7500 Synonym
- Novec 7500 Synonym
- 2-Trifluoromethyl-3-ethoxydodeca-fluorohexane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 414.11 g/mol | CAS Common Chemistry |
| 414.10799999999995 g/mol | RDKit | |
| 414.108 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C(F)(F)C(F)(F)C(F)(OCC)C(F)(C(F)(F)F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C9H5F15O/c1-2-25-6(15,3(10,7(16,17)18)8(19,20)21)4(11,12)5(13,14)9(22,23)24/h2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HHBBIOLEJRWIGU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Ethoxy-1,1,1,2,3,4,4,5,5,6,6,6-dodecafluoro-2-(trifluoromethyl)hexane | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 5.354500000000002 | RDKit |
| 5.3545 | RDKit | |
| Molar Refractivity | 47.36299999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 414.01008808000006 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 414.11 g/mol. Edit any field — others recompute live.
