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Molecule
2,2,3,3,4,4,5,5-Octafluorohexanedioic Acid
CAS: 336-08-3 · C6H2F8O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 336-08-3
- Molecular Formula
- C6H2F8O4
- Molecular Mass
- 290.06 g/mol
Identifiers
CAS Registry Number
336-08-3
SMILES
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O
InChI Key
AXRSOGFYDSXLQX-UHFFFAOYSA-N
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)
Names and Synonyms
- 2,2,3,3,4,4,5,5-Octafluorohexanedioic Acid Synonym
- Hexanedioic acid, 2,2,3,3,4,4,5,5-octafluoro- Synonym
- Hexanedioic acid, octafluoro- Synonym
- 2,2,3,3,4,4,5,5-Octafluorohexanedioic acid Synonym
- Octafluorohexanedioic acid Synonym
- Perfluoroadipic acid Synonym
- Octafluoroadipic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 290.06 g/mol | CAS Common Chemistry |
| 290.062 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 289.98253430399996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 290.06 g/mol. Edit any field — others recompute live.
