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Molecule
2,2,3,3,4,4,5,5-Octafluoro-1,6-Hexanediol
CAS: 355-74-8 · C6H6F8O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 355-74-8
- Molecular Formula
- C6H6F8O2
- Molecular Mass
- 262.10 g/mol
Identifiers
CAS Registry Number
355-74-8
SMILES
OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CO
InChI Key
NHEKBXPLFJSSBZ-UHFFFAOYSA-N
InChI
InChI=1S/C6H6F8O2/c7-3(8,1-15)5(11,12)6(13,14)4(9,10)2-16/h15-16H,1-2H2
Names and Synonyms
- 2,2,3,3,4,4,5,5-Octafluoro-1,6-Hexanediol Synonym
- 1,6-Hexanediol, 2,2,3,3,4,4,5,5-octafluoro- Synonym
- 2,2,3,3,4,4,5,5-Octafluoro-1,6-hexanediol Synonym
- 1,6-Dihydroxy-2,2,3,3,4,4,5,5-octafluorohexane Synonym
- 2,2,3,3,4,4,5,5-Octafluorohexanediol Synonym
- A 7412 Synonym
- C 6DI0L Synonym
- 1H,1H,6H,6H-Perfluorohexane-1,6-diol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 262.10 g/mol | CAS Common Chemistry |
| 262.09599999999995 g/mol | RDKit | |
| 262.096 g/mol | RDKit | |
| Canonical SMILES | FC(F)(CO)C(F)(F)C(F)(F)C(F)(F)CO | CAS Common Chemistry |
| InChI | InChI=1S/C6H6F8O2/c7-3(8,1-15)5(11,12)6(13,14)4(9,10)2-16/h15-16H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NHEKBXPLFJSSBZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 68 °C | CAS Common Chemistry |
| Name | 2,2,3,3,4,4,5,5-Octafluoro-1,6-hexanediol | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 1.5122 | RDKit |
| Molar Refractivity | 33.9596 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 262.024005192 g/mol | RDKit |
| Boiling Point | 118-120 °C @ 11 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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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 = 262.10 g/mol. Edit any field — others recompute live.
