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Molecule
2,3,3,3-Tetrafluoro-2-[1,1,2,3,3,3-Hexafluoro-2-[1,1,2,3,3,3-Hexafluoro-2-(1,1,2,2,3,3,3-Heptafluoropropoxy)Propoxy]Propoxy]Propanoyl Fluoride
CAS: 27639-98-1 · C12F24O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 27639-98-1
- Molecular Formula
- C12F24O4
- Molecular Mass
- 664.08 g/mol
Identifiers
CAS Registry Number
27639-98-1
SMILES
O=C(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F
InChI Key
IIYQDKPSLAINNX-UHFFFAOYSA-N
InChI
InChI=1S/C12F24O4/c13-1(37)2(14,6(19,20)21)38-11(33,34)4(17,8(25,26)27)40-12(35,36)5(18,9(28,29)30)39-10(31,32)3(15,16)7(22,23)24
Names and Synonyms
- 2,3,3,3-Tetrafluoro-2-[1,1,2,3,3,3-Hexafluoro-2-[1,1,2,3,3,3-Hexafluoro-2-(1,1,2,2,3,3,3-Heptafluoropropoxy)Propoxy]Propoxy]Propanoyl Fluoride Systematic Name
- Propanoyl fluoride, 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]- Synonym
- Propionyl fluoride, tetrafluoro-2-[hexafluoro-2-[hexafluoro-2-(heptafluoropropoxy)propoxy]propoxy]- Synonym
- Propanoyl fluoride, 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propoxy]- Synonym
- 2,3,3,3-Tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]propanoyl fluoride Synonym
- Perfluoro(2,5,8-trimethyl-3,6,9-trioxadodecanoyl) fluoride Synonym
- Perfluoro-2,5,8-trimethyl-3,6,9-trioxolauroyl fluoride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 664.08 g/mol | CAS Common Chemistry |
| 664.0800000000003 g/mol | RDKit | |
| Canonical SMILES | O=C(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C12F24O4/c13-1(37)2(14,6(19,20)21)38-11(33,34)4(17,8(25,26)27)40-12(35,36)5(18,9(28,29)30)39-10(31,32)3(15,16)7(22,23)24 | CAS Common Chemistry |
| InChI Key | InChIKey=IIYQDKPSLAINNX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,3,3,3-Tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]propanoyl fluoride | CAS Common Chemistry |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 44.760000000000005 Ų | RDKit |
| 44.76 Ų | RDKit | |
| LogP | 7.192600000000004 | RDKit |
| 7.1926 | RDKit | |
| Molar Refractivity | 64.89499999999997 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9167 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 663.9413357599999 g/mol | RDKit |
| Boiling Point | 114-116 °C @ 760 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 |
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200 ppm
180
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40
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 = 664.08 g/mol. Edit any field — others recompute live.
