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6,6,7,7,8,8,8-Heptafluoro-2,2-Dimethyl-3,5-Octanedione
CAS: 17587-22-3 | C10H11F7O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17587-22-3
Molecular Formula:
C10H11F7O2
Molecular Mass:
296.18 g/mol
Names and Synonyms:
6,6,7,7,8,8,8-Heptafluoro-2,2-Dimethyl-3,5-Octanedione
3,5-Octanedione, 6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-
6,6,7,7,8,8,8-Heptafluoro-2,2-dimethyl-3,5-octanedione
1,1,1,2,2,3,3-Heptafluoro-7,7-dimethyl-4,6-octanedione
Fod
2,2-Dimethyl-6,6,7,7,8,8,8-heptafluoro-3,5-octanedione
(Heptafluorobutanoyl)pivaloylmethane
2,2-Dimethyl-6,6,7,7,8,8,8-heptafluoro-3,5-heptanedione
Identifiers:
SMILES:
CC(C)(C)C(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChI:
InChI=1S/C10H11F7O2/c1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17/h4H2,1-3H3
Key Properties
Boiling Point
46-47 °C
CAS Common Chemistry
Melting Point
38 °C
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 | 296.18 g/mol | CAS Common Chemistry |
| 296.1819999999999 g/mol | RDKit | |
| 296.06472713200003 g/mol | RDKit | |
| Boiling Point | 46-47 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(CC(=O)C(C)(C)C)C(F)(F)C(F)(F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C10H11F7O2/c1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17/h4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SQNZLBOJCWQLGQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 38 °C | CAS Common Chemistry |
| Name | 6,6,7,7,8,8,8-Heptafluoro-2,2-dimethyl-3,5-octanedione | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 3.3937000000000017 | RDKit |
| Molar Refractivity | 50.03500000000002 | RDKit |
