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Molecule
Ω-Hydroperfluoroundecanoic Acid
CAS: 1765-48-6 · C11H2F20O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1765-48-6
- Molecular Formula
- C11H2F20O2
- Molecular Mass
- 546.09 g/mol
Identifiers
CAS Registry Number
1765-48-6
SMILES
O=C(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)C(F)(F)C(F)F
InChI Key
MMYNPHSPRPZSSN-UHFFFAOYSA-N
InChI
InChI=1S/C11H2F20O2/c12-1(13)3(14,15)5(18,19)7(22,23)9(26,27)11(30,31)10(28,29)8(24,25)6(20,21)4(16,17)2(32)33/h1H,(H,32,33)
Names and Synonyms
- Ω-Hydroperfluoroundecanoic Acid Synonym
- Undecanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-eicosafluoro- Synonym
- 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-Eicosafluoroundecanoic acid Synonym
- 11-H-Eicosafluoroundecanoic acid Synonym
- ω-Hydroperfluoroundecanoic acid Synonym
- ω-Monohydroperfluoroundecanoic acid Synonym
- 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-Icosafluoroundecanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 546.09 g/mol | CAS Common Chemistry |
| 546.095 g/mol | RDKit | |
| Canonical SMILES | O=C(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)C(F)(F)C(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C11H2F20O2/c12-1(13)3(14,15)5(18,19)7(22,23)9(26,27)11(30,31)10(28,29)8(24,25)6(20,21)4(16,17)2(32)33/h1H,(H,32,33) | CAS Common Chemistry |
| InChI Key | InChIKey=MMYNPHSPRPZSSN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | ω-Hydroperfluoroundecanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 6.0538000000000025 | RDKit |
| 6.0538 | RDKit | |
| Molar Refractivity | 58.16279999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9091 | RDKit |
| 0.91 | chempirical lib | |
| Exact Mass | 545.9735437040001 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 = 546.09 g/mol. Edit any field — others recompute live.
