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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
Names and Synonyms:
3,3,4,4,5,5,5-Heptafluoro-2-Pentanone
2-Pentanone, 3,3,4,4,5,5,5-heptafluoro-
3,3,4,4,5,5,5-Heptafluoro-2-pentanone
Heptafluoropropyl methyl ketone
HFK 447mcc
3,3,4,4,5,5,5-Heptafluoropentan-2-one
Identifiers:
SMILES:
CC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChI:
InChI=1S/C5H3F7O/c1-2(13)3(6,7)4(8,9)5(10,11)12/h1H3
Key Properties
Boiling Point
63.5 °C @ Press: 740 Torr
CAS Common Chemistry
Density
1.42 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 | 212.06 g/mol | CAS Common Chemistry |
| 212.06399999999996 g/mol | RDKit | |
| 212.007212256 g/mol | RDKit | |
| Density | 1.42 g/cm³ | CAS Common Chemistry |
| 1.424 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 63.5 °C @ Press: 740 Torr | 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 |
| Molar Refractivity | 26.629999999999995 | RDKit |
