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Molecule
1H,1H-Perfluoroundecan-1-Ol
CAS: 307-46-0 · C11H3F21O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 307-46-0
- Molecular Formula
- C11H3F21O
- Molecular Mass
- 550.10 g/mol
Identifiers
CAS Registry Number
307-46-0
SMILES
OCC(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)F
InChI Key
MPAMAEMOVKLPRB-UHFFFAOYSA-N
InChI
InChI=1S/C11H3F21O/c12-2(13,1-33)3(14,15)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)32/h33H,1H2
Names and Synonyms
- 1H,1H-Perfluoroundecan-1-Ol Synonym
- 1-Undecanol, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heneicosafluoro- Synonym
- 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heneicosafluoro-1-undecanol Synonym
- 1H,1H-Perfluoroundecan-1-ol Synonym
- 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Henicosafluoroundecan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 550.10 g/mol | CAS Common Chemistry |
| 550.1020000000001 g/mol | RDKit | |
| 550.102 g/mol | RDKit | |
| Canonical SMILES | FC(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)CO | CAS Common Chemistry |
| InChI | InChI=1S/C11H3F21O/c12-2(13,1-33)3(14,15)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)32/h33H,1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MPAMAEMOVKLPRB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1H,1H-Perfluoroundecan-1-ol | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 6.258700000000004 | RDKit |
| 6.2587 | RDKit | |
| Molar Refractivity | 57.66379999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 549.984857336 g/mol | RDKit |
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.
External Resources
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MW = 550.10 g/mol. Edit any field — others recompute live.
