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Molecule
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecanoic Acid
CAS: 34598-33-9 · C11H5F17O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 34598-33-9
- Molecular Formula
- C11H5F17O2
- Molecular Mass
- 492.12 g/mol
Identifiers
CAS Registry Number
34598-33-9
SMILES
O=C(O)CCC(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
JZRCRCFPVAXHHQ-UHFFFAOYSA-N
InChI
InChI=1S/C11H5F17O2/c12-4(13,2-1-3(29)30)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h1-2H2,(H,29,30)
Names and Synonyms
- 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecanoic Acid Synonym
- Undecanoic acid, 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro- Synonym
- 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecanoic acid Synonym
- 3-Perfluorooctylpropionic acid Synonym
- Heptadecafluoroundecanoic acid Synonym
- 2H,2H,3H,3H-Perfluoroundecanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 492.12 g/mol | CAS Common Chemistry |
| 492.125 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCC(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/c12-4(13,2-1-3(29)30)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h1-2H2,(H,29,30) | CAS Common Chemistry |
| InChI Key | InChIKey=JZRCRCFPVAXHHQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 91-92 °C | CAS Common Chemistry |
| Name | 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 5.8606000000000025 | RDKit |
| 5.8606 | RDKit | |
| Molar Refractivity | 57.553799999999995 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 |
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 = 492.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H5F17O2.
