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Molecule
Hexafluoroacetone
CAS: 684-16-2 · C3F6O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 684-16-2
- Molecular Formula
- C3F6O
- Molecular Mass
- 166.02 g/mol
Identifiers
CAS Registry Number
684-16-2
SMILES
O=C(C(F)(F)F)C(F)(F)F
InChI Key
VBZWSGALLODQNC-UHFFFAOYSA-N
InChI
InChI=1S/C3F6O/c4-2(5,6)1(10)3(7,8)9
Names and Synonyms
- Hexafluoroacetone Common Name
- 2-Propanone, 1,1,1,3,3,3-hexafluoro- Synonym
- 2-Propanone, hexafluoro- Synonym
- 1,1,1,3,3,3-Hexafluoro-2-propanone Synonym
- GC 7887 Synonym
- Perfluoroacetone Synonym
- Hexafluoroacetone Synonym
- Perfluoro-2-propanone Synonym
- Hexafluoro-2-propanone Synonym
- Bis(trifluoromethyl) ketone Synonym
- 1,1,1,3,3,3-Hexafluoroacetone Synonym
- NSC 202438 Synonym
- Hexafluoropropanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.02 g/mol | CAS Common Chemistry |
| 166.01999999999998 g/mol | RDKit | |
| Density | 1.33 g/cm³ | CAS Common Chemistry |
| 1.33 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Hexafluoroacetone | CAS Common Chemistry |
| Boiling Point | -27 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C(F)(F)F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C3F6O/c4-2(5,6)1(10)3(7,8)9 | CAS Common Chemistry |
| InChI Key | InChIKey=VBZWSGALLODQNC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -129 °C | CAS Common Chemistry |
| Name | Hexafluoroacetone | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.6801 | RDKit |
| Molar Refractivity | 17.117 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 165.98533394 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
160
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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 = 166.02 g/mol; density = 1.330 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3F6O.
