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Molecule
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Hexadecafluoro-1,10-Decanediol
CAS: 754-96-1 · C10H6F16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 754-96-1
- Molecular Formula
- C10H6F16O2
- Molecular Mass
- 462.12 g/mol
Identifiers
CAS Registry Number
754-96-1
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)CO
InChI Key
NSKCTPBWPZPFHW-UHFFFAOYSA-N
InChI
InChI=1S/C10H6F16O2/c11-3(12,1-27)5(15,16)7(19,20)9(23,24)10(25,26)8(21,22)6(17,18)4(13,14)2-28/h27-28H,1-2H2
Names and Synonyms
- 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Hexadecafluoro-1,10-Decanediol Systematic Name
- 1,10-Decanediol, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro- Synonym
- 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Hexadecafluoro-1,10-decanediol Synonym
- 1,8-Dimethylol perfluorooctane Synonym
- 1H,1H,10H,10H-Perfluoro-1,10-decanediol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 462.12 g/mol | CAS Common Chemistry |
| 462.124 g/mol | RDKit | |
| Canonical SMILES | FC(F)(CO)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/C10H6F16O2/c11-3(12,1-27)5(15,16)7(19,20)9(23,24)10(25,26)8(21,22)6(17,18)4(13,14)2-28/h27-28H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NSKCTPBWPZPFHW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 135-136 °C | CAS Common Chemistry |
| Name | 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Hexadecafluoro-1,10-decanediol | CAS Common Chemistry |
| Heavy Atom Count | 28 | 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 | 4.053400000000002 | RDKit |
| 4.0534 | RDKit | |
| Molar Refractivity | 53.747600000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 462.011230952 g/mol | RDKit |
| Boiling Point | 132 °C @ 4 Torr | CAS Common Chemistry |
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.
External Resources
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MW = 462.12 g/mol. Edit any field — others recompute live.
