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2,2,3,3,4,4,5,5-Octafluorohexanedioic Acid
CAS: 336-08-3 | C6H2F8O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
336-08-3
Molecular Formula:
C6H2F8O4
Molecular Mass:
290.06 g/mol
Names and Synonyms:
2,2,3,3,4,4,5,5-Octafluorohexanedioic Acid
Hexanedioic acid, 2,2,3,3,4,4,5,5-octafluoro-
Hexanedioic acid, octafluoro-
2,2,3,3,4,4,5,5-Octafluorohexanedioic acid
Octafluorohexanedioic acid
Perfluoroadipic acid
Octafluoroadipic acid
Identifiers:
SMILES:
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O
InChI:
InChI=1S/C6H2F8O4/c7-3(8,1(15)16)5(11,12)6(13,14)4(9,10)2(17)18/h(H,15,16)(H,17,18)
Key Properties
Melting Point
134 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 290.06 g/mol | CAS Common Chemistry |
| 290.062 g/mol | RDKit | |
| 289.98253430399996 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H2F8O4/c7-3(8,1(15)16)5(11,12)6(13,14)4(9,10)2(17)18/h(H,15,16)(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=AXRSOGFYDSXLQX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 134 °C | CAS Common Chemistry |
| Name | 2,2,3,3,4,4,5,5-Octafluorohexanedioic acid | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 1.6968 | RDKit |
| Molar Refractivity | 35.0596 | RDKit |
