Back to Search
Molecule
1,1,1,2,4,5,5,5-Octafluoro-2,4-Bis(Trifluoromethyl)-3-Pentanone
CAS: 813-44-5 · C7F14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 813-44-5
- Molecular Formula
- C7F14O
- Molecular Mass
- 366.05 g/mol
Identifiers
CAS Registry Number
813-44-5
SMILES
O=C(C(F)(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F
InChI Key
GRVMOMUDALILLH-UHFFFAOYSA-N
InChI
InChI=1S/C7F14O/c8-2(4(10,11)12,5(13,14)15)1(22)3(9,6(16,17)18)7(19,20)21
Names and Synonyms
- 1,1,1,2,4,5,5,5-Octafluoro-2,4-Bis(Trifluoromethyl)-3-Pentanone Synonym
- 3-Pentanone, 1,1,1,2,4,5,5,5-octafluoro-2,4-bis(trifluoromethyl)- Synonym
- 1,1,1,2,4,5,5,5-Octafluoro-2,4-bis(trifluoromethyl)-3-pentanone Synonym
- Perfluoroisopropyl ketone Synonym
- Perfluorodiisopropyl ketone Synonym
- Perfluorobis(isopropyl) ketone Synonym
- Tetradecafluoro-2,4-dimethylpentan-3-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 366.05 g/mol | CAS Common Chemistry |
| 366.04799999999994 g/mol | RDKit | |
| 366.048 g/mol | RDKit | |
| Boiling Point | 71-72 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C(F)(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7F14O/c8-2(4(10,11)12,5(13,14)15)1(22)3(9,6(16,17)18)7(19,20)21 | CAS Common Chemistry |
| InChI Key | InChIKey=GRVMOMUDALILLH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1,1,2,4,5,5,5-Octafluoro-2,4-bis(trifluoromethyl)-3-pentanone | CAS Common Chemistry |
| Heavy Atom Count | 22 | 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 | 4.2213 | RDKit |
| Molar Refractivity | 36.904999999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 365.97255970000003 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
Convert
Quick conversion
MW = 366.05 g/mol. Edit any field — others recompute live.
