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Molecule
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoro-1,2-Undecanediol
CAS: 94159-84-9 · C11H7F17O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 94159-84-9
- Molecular Formula
- C11H7F17O2
- Molecular Mass
- 494.14 g/mol
Identifiers
CAS Registry Number
94159-84-9
SMILES
OCC(O)CC(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
CGRIOEGIXRPCJU-UHFFFAOYSA-N
InChI
InChI=1S/C11H7F17O2/c12-4(13,1-3(30)2-29)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h3,29-30H,1-2H2
Names and Synonyms
- 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoro-1,2-Undecanediol Synonym
- 1,2-Undecanediol, 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-Heptadecafluoro-1,2-undecanediol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 494.14 g/mol | CAS Common Chemistry |
| 494.14099999999996 g/mol | RDKit | |
| 494.141 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)CC(O)CO | CAS Common Chemistry |
| InChI | InChI=1S/C11H7F17O2/c12-4(13,1-3(30)2-29)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h3,29-30H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CGRIOEGIXRPCJU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoro-1,2-undecanediol | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 4.739100000000002 | RDKit |
| 4.7391 | RDKit | |
| Molar Refractivity | 58.393600000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 494.01745920400003 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 = 494.14 g/mol. Edit any field — others recompute live.
