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Hexafluoroacetone
CAS: 684-16-2 | C3F6O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
684-16-2
Molecular Formula:
C3F6O
Molecular Mass:
166.02 g/mol
Names and Synonyms:
Hexafluoroacetone
2-Propanone, 1,1,1,3,3,3-hexafluoro-
2-Propanone, hexafluoro-
1,1,1,3,3,3-Hexafluoro-2-propanone
GC 7887
Perfluoroacetone
Hexafluoroacetone
Perfluoro-2-propanone
Hexafluoro-2-propanone
Bis(trifluoromethyl) ketone
1,1,1,3,3,3-Hexafluoroacetone
NSC 202438
Hexafluoropropanone
Identifiers:
SMILES:
O=C(C(F)(F)F)C(F)(F)F
InChI:
InChI=1S/C3F6O/c4-2(5,6)1(10)3(7,8)9
Key Properties
Boiling Point
-27 °C
CAS Common Chemistry
Melting Point
-129 °C
CAS Common Chemistry
Density
1.33 g/cm³
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 | 166.02 g/mol | CAS Common Chemistry |
| 166.01999999999998 g/mol | RDKit | |
| 165.98533394 g/mol | RDKit | |
| Density | 1.33 g/cm³ | CAS Common Chemistry |
| 1.33 g/cm3 @ Temp: 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 | RDKit |
