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Molecule
Heptafluorobutyric Anhydride
CAS: 336-59-4 · C8F14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 336-59-4
- Molecular Formula
- C8F14O3
- Molecular Mass
- 410.06 g/mol
Identifiers
CAS Registry Number
336-59-4
SMILES
O=C(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChI Key
UFFSXJKVKBQEHC-UHFFFAOYSA-N
InChI
InChI=1S/C8F14O3/c9-3(10,5(13,14)7(17,18)19)1(23)25-2(24)4(11,12)6(15,16)8(20,21)22
Names and Synonyms
- Heptafluorobutyric Anhydride Synonym
- Butanoic acid, 2,2,3,3,4,4,4-heptafluoro-, 1,1′-anhydride Synonym
- Butyric acid, heptafluoro-, anhydride Synonym
- Butanoic acid, heptafluoro-, anhydride Synonym
- Heptafluorobutyric anhydride Synonym
- Perfluorobutyric anhydride Synonym
- Heptafluorobutyric acid anhydride Synonym
- Heptafluorobutyryl anhydride Synonym
- Perfluorobutanoic anhydride Synonym
- Heptafluorobutanoic anhydride Synonym
- HFBA Synonym
- 2,2,3,3,4,4,4-Heptafluorobutanoyl 2,2,3,3,4,4,4-heptafluorobutanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 410.06 g/mol | CAS Common Chemistry |
| 410.05699999999996 g/mol | RDKit | |
| 410.057 g/mol | RDKit | |
| Boiling Point | 106.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8F14O3/c9-3(10,5(13,14)7(17,18)19)1(23)25-2(24)4(11,12)6(15,16)8(20,21)22 | CAS Common Chemistry |
| InChI Key | InChIKey=UFFSXJKVKBQEHC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -43 °C | CAS Common Chemistry |
| Name | Heptafluorobutyric anhydride | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 3.7219999999999995 | RDKit |
| 3.722 | RDKit | |
| Molar Refractivity | 42.99699999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 409.96238894 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 |
|---|
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 = 410.06 g/mol. Edit any field — others recompute live.
