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Molecule
Hexafluoroacetone Trihydrate
CAS: 34202-69-2 · C3H6F6O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 34202-69-2
- Molecular Formula
- C3H6F6O4
- Molecular Mass
- 220.06 g/mol
Identifiers
CAS Registry Number
34202-69-2
SMILES
O.O.O.O=C(C(F)(F)F)C(F)(F)F
InChI Key
SNZAEUWCEHDROX-UHFFFAOYSA-N
InChI
InChI=1S/C3F6O.3H2O/c4-2(5,6)1(10)3(7,8)9;;;/h;3*1H2
Names and Synonyms
- Hexafluoroacetone Trihydrate Synonym
- 2-Propanone, 1,1,1,3,3,3-hexafluoro-, hydrate (1:3) Synonym
- 2-Propanone, 1,1,1,3,3,3-hexafluoro-, trihydrate Synonym
- Hexafluoroacetone trihydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 220.06 g/mol | CAS Common Chemistry |
| 220.06499999999994 g/mol | RDKit | |
| 220.065 g/mol | RDKit | |
| Canonical SMILES | O=C(C(F)(F)F)C(F)(F)F.O | CAS Common Chemistry |
| InChI | InChI=1S/C3F6O.3H2O/c4-2(5,6)1(10)3(7,8)9;;;/h;3*1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SNZAEUWCEHDROX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 18-21 °C | CAS Common Chemistry |
| Name | Hexafluoroacetone trihydrate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 111.57 Ų | RDKit |
| LogP | -0.7939999999999998 | RDKit |
| -0.794 | RDKit | |
| Molar Refractivity | 27.9584 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 220.017027992 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 220.06 g/mol. Edit any field — others recompute live.
