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Molecule
2,4,4,5,7,7,8,10,10,11,13,13,14,14,15,15,15-Heptadecafluoro-2,5,8,11-Tetrakis(Trifluoromethyl)-3,6,9,12-Tetraoxapentadecanoyl Fluoride
CAS: 34761-47-2 · C15F30O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 34761-47-2
- Molecular Formula
- C15F30O5
- Molecular Mass
- 830.10 g/mol
Identifiers
CAS Registry Number
34761-47-2
SMILES
O=C(F)C(F)(OC(F)(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)C(F)(F)F
InChI Key
QDHLRGOEEBWEIB-UHFFFAOYSA-N
InChI
InChI=1S/C15F30O5/c16-1(46)2(17,7(23,24)25)47-13(40,41)4(20,9(29,30)31)49-15(44,45)6(22,11(35,36)37)50-14(42,43)5(21,10(32,33)34)48-12(38,39)3(18,19)8(26,27)28
Names and Synonyms
- 2,4,4,5,7,7,8,10,10,11,13,13,14,14,15,15,15-Heptadecafluoro-2,5,8,11-Tetrakis(Trifluoromethyl)-3,6,9,12-Tetraoxapentadecanoyl Fluoride Synonym
- 3,6,9,12-Tetraoxapentadecanoyl fluoride, 2,4,4,5,7,7,8,10,10,11,13,13,14,14,15,15,15-heptadecafluoro-2,5,8,11-tetrakis(trifluoromethyl)- Synonym
- 2,4,4,5,7,7,8,10,10,11,13,13,14,14,15,15,15-Heptadecafluoro-2,5,8,11-tetrakis(trifluoromethyl)-3,6,9,12-tetraoxapentadecanoyl fluoride Synonym
- 2,3,3,3-Tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]propoxy]propanoyl fluoride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 830.10 g/mol | CAS Common Chemistry |
| 830.1000000000006 g/mol | RDKit | |
| 830.1 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)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C15F30O5/c16-1(46)2(17,7(23,24)25)47-13(40,41)4(20,9(29,30)31)49-15(44,45)6(22,11(35,36)37)50-14(42,43)5(21,10(32,33)34)48-12(38,39)3(18,19)8(26,27)28 | CAS Common Chemistry |
| InChI Key | InChIKey=QDHLRGOEEBWEIB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,4,4,5,7,7,8,10,10,11,13,13,14,14,15,15,15-Heptadecafluoro-2,5,8,11-tetrakis(trifluoromethyl)-3,6,9,12-tetraoxapentadecanoyl fluoride | CAS Common Chemistry |
| Heavy Atom Count | 50 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 53.99000000000001 Ų | RDKit |
| 53.99 Ų | RDKit | |
| LogP | 9.030100000000003 | RDKit |
| 9.0301 | RDKit | |
| Molar Refractivity | 80.821 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9333 | RDKit |
| 0.93 | chempirical lib | |
| Exact Mass | 829.9266696999999 g/mol | RDKit |
| Boiling Point | 162-163 °C @ 760 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 = 830.10 g/mol. Edit any field — others recompute live.
