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Molecule
1,5-Diethyl 2,2,3,3,4,4-Hexafluoropentanedioate
CAS: 424-40-8 · C9H10F6O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 424-40-8
- Molecular Formula
- C9H10F6O4
- Molecular Mass
- 296.16 g/mol
Identifiers
CAS Registry Number
424-40-8
SMILES
CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)OCC
InChI Key
MSDPXVBLFJODJO-UHFFFAOYSA-N
InChI
InChI=1S/C9H10F6O4/c1-3-18-5(16)7(10,11)9(14,15)8(12,13)6(17)19-4-2/h3-4H2,1-2H3
Names and Synonyms
- 1,5-Diethyl 2,2,3,3,4,4-Hexafluoropentanedioate Synonym
- Pentanedioic acid, 2,2,3,3,4,4-hexafluoro-, 1,5-diethyl ester Synonym
- Glutaric acid, hexafluoro-, diethyl ester Synonym
- Pentanedioic acid, hexafluoro-, diethyl ester Synonym
- 1,5-Diethyl 2,2,3,3,4,4-hexafluoropentanedioate Synonym
- Diethyl hexafluoroglutarate Synonym
- Diethyl perfluoroglutarate Synonym
- NSC 63360 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 296.16 g/mol | CAS Common Chemistry |
| 296.163 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C(F)(F)C(F)(F)C(F)(F)C(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H10F6O4/c1-3-18-5(16)7(10,11)9(14,15)8(12,13)6(17)19-4-2/h3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MSDPXVBLFJODJO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,5-Diethyl 2,2,3,3,4,4-hexafluoropentanedioate | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| 52.6 Ų | RDKit | |
| LogP | 2.0185 | RDKit |
| Molar Refractivity | 48.10700000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7778 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 296.04832812 g/mol | RDKit |
| Boiling Point | 76 °C @ 5 Torr | CAS Common Chemistry |
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
160
140
120
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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.
External Resources
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MW = 296.16 g/mol. Edit any field — others recompute live.
