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Molecule
Ethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluorononanoate
CAS: 30377-52-7 · C11H5F17O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 30377-52-7
- Molecular Formula
- C11H5F17O2
- Molecular Mass
- 492.12 g/mol
Identifiers
CAS Registry Number
30377-52-7
SMILES
CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI Key
DRLDSHOYANTUND-UHFFFAOYSA-N
InChI
InChI=1S/C11H5F17O2/c1-2-30-3(29)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h2H2,1H3
Names and Synonyms
- Ethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluorononanoate Synonym
- Nonanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-, ethyl ester Synonym
- Nonanoic acid, heptadecafluoro-, ethyl ester Synonym
- Ethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate Synonym
- Ethyl perfluorononanoate Synonym
- Ethyl perfluoropelargonate Synonym
- Ethyl perfluorononan-1-oate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 492.12 g/mol | CAS Common Chemistry |
| 492.12499999999994 g/mol | RDKit | |
| 492.125 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C11H5F17O2/c1-2-30-3(29)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DRLDSHOYANTUND-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 5.558900000000002 | RDKit |
| 5.5589 | RDKit | |
| Molar Refractivity | 57.31699999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9091 | RDKit |
| 0.91 | chempirical lib | |
| Exact Mass | 492.00180914000003 g/mol | RDKit |
| Boiling Point | 105 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 492.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H5F17O2.
