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Molecule
3,3,4,4,5,5,5-Heptafluoro-2-Pentanone
CAS: 355-17-9 · C5H3F7O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 355-17-9
- Molecular Formula
- C5H3F7O
- Molecular Mass
- 212.06 g/mol
Identifiers
CAS Registry Number
355-17-9
SMILES
CC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChI Key
XJYXROGTQYHLTH-UHFFFAOYSA-N
InChI
InChI=1S/C5H3F7O/c1-2(13)3(6,7)4(8,9)5(10,11)12/h1H3
Names and Synonyms
- 3,3,4,4,5,5,5-Heptafluoro-2-Pentanone Synonym
- 2-Pentanone, 3,3,4,4,5,5,5-heptafluoro- Synonym
- 3,3,4,4,5,5,5-Heptafluoro-2-pentanone Synonym
- Heptafluoropropyl methyl ketone Synonym
- HFK 447mcc Synonym
- 3,3,4,4,5,5,5-Heptafluoropentan-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.06 g/mol | CAS Common Chemistry |
| 212.06399999999996 g/mol | RDKit | |
| 212.064 g/mol | RDKit | |
| Density | 1.42 g/cm³ | CAS Common Chemistry |
| 1.424 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(C)C(F)(F)C(F)(F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C5H3F7O/c1-2(13)3(6,7)4(8,9)5(10,11)12/h1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XJYXROGTQYHLTH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,3,4,4,5,5,5-Heptafluoro-2-pentanone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.4083000000000006 | RDKit |
| 2.4083 | RDKit | |
| Molar Refractivity | 26.629999999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 212.007212256 g/mol | RDKit |
| Boiling Point | 63.5 °C @ 740 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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 = 212.06 g/mol; density = 1.420 g/mL. Edit any field — others recompute live.
