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Perfluoro(2-Methyl-3-Pentanone)
CAS: 756-13-8 | C6F12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
756-13-8
Molecular Formula:
C6F12O
Molecular Mass:
316.04 g/mol
Names and Synonyms:
Perfluoro(2-Methyl-3-Pentanone)
3-Pentanone, 1,1,1,2,2,4,5,5,5-nonafluoro-4-(trifluoromethyl)-
1,1,1,2,2,4,5,5,5-Nonafluoro-4-(trifluoromethyl)-3-pentanone
Perfluoro-2-methyl-3-pentanone
Perfluoro(ethyl isopropyl ketone)
Heptafluoroisopropyl pentafluoroethyl ketone
Perfluoro-(4-methylpentan-3-one)
L 18543
Novec 1230
Dodecafluoro-2-methylpentan-3-one
Novec 649
Khaldon PFK 49
Identifiers:
SMILES:
O=C(C(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F
InChI:
InChI=1S/C6F12O/c7-2(4(10,11)12,5(13,14)15)1(19)3(8,9)6(16,17)18
Key Properties
Boiling Point
48-49 °C @ Press: 760 Torr
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 | 316.04 g/mol | CAS Common Chemistry |
| 316.04099999999994 g/mol | RDKit | |
| 315.97575326000003 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Perfluoro(2-methyl-3-pentanone) | CAS Common Chemistry |
| Boiling Point | 48-49 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C6F12O/c7-2(4(10,11)12,5(13,14)15)1(19)3(8,9)6(16,17)18 | CAS Common Chemistry |
| InChI Key | InChIKey=RMLFHPWPTXWZNJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1,1,2,2,4,5,5,5-Nonafluoro-4-(trifluoromethyl)-3-pentanone | CAS Common Chemistry |
| Perfluoro(2-methyl-3-pentanone) | CAS Common Chemistry | |
| Heavy Atom Count | 19 | 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 | 3.586 | RDKit |
| Molar Refractivity | 31.958000000000002 | RDKit |
