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Molecule
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
Identifiers
CAS Registry Number
756-13-8
SMILES
O=C(C(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F
InChI Key
RMLFHPWPTXWZNJ-UHFFFAOYSA-N
InChI
InChI=1S/C6F12O/c7-2(4(10,11)12,5(13,14)15)1(19)3(8,9)6(16,17)18
Names and Synonyms
- Perfluoro(2-Methyl-3-Pentanone) Common Name
- 3-Pentanone, 1,1,1,2,2,4,5,5,5-nonafluoro-4-(trifluoromethyl)- Synonym
- 1,1,1,2,2,4,5,5,5-Nonafluoro-4-(trifluoromethyl)-3-pentanone Synonym
- Perfluoro-2-methyl-3-pentanone Synonym
- Perfluoro(ethyl isopropyl ketone) Synonym
- Heptafluoroisopropyl pentafluoroethyl ketone Synonym
- Perfluoro-(4-methylpentan-3-one) Synonym
- L 18543 Synonym
- Novec 1230 Synonym
- Dodecafluoro-2-methylpentan-3-one Synonym
- Novec 649 Synonym
- Khaldon PFK 49 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 316.04 g/mol | CAS Common Chemistry |
| 316.04099999999994 g/mol | RDKit | |
| 316.041 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Perfluoro(2-methyl-3-pentanone) | 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 |
| 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 315.97575326000003 g/mol | RDKit |
| Boiling Point | 48-49 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 316.04 g/mol. Edit any field — others recompute live.
