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1,1,1-Trifluoro-5,5-Dimethyl-2,4-Hexanedione
CAS: 22767-90-4 | C8H11F3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22767-90-4
Molecular Formula:
C8H11F3O2
Molecular Mass:
196.17 g/mol
Names and Synonyms:
1,1,1-Trifluoro-5,5-Dimethyl-2,4-Hexanedione
2,4-Hexanedione, 1,1,1-trifluoro-5,5-dimethyl-
1,1,1-Trifluoro-5,5-dimethyl-2,4-hexanedione
(Trifluoroacetyl)pivaloylmethane
Pivaloyltrifluoroacetone
1,1,1-Trifluoro-5,5-dimethylhexane-2,4-dione
2,4-Pentanedione, 1,1,1-trifluoro-5,5,5-trimethyl-
6,6,6-Trifluoro-2,2-dimethyl-3,5-hexanedione
1,1,1-Trifluoro-3-pivaloylacetone
5,5-Dimethyl-1,1,1-trifluorohexane-2,4-dione
1,1,1-Trifluoro-5,5-dimethylhexan-2,4-dione
Identifiers:
SMILES:
CC(C)(C)C(=O)CC(=O)C(F)(F)F
InChI:
InChI=1S/C8H11F3O2/c1-7(2,3)5(12)4-6(13)8(9,10)11/h4H2,1-3H3
Key Properties
Boiling Point
39-41 °C @ Press: 17 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 | 196.17 g/mol | CAS Common Chemistry |
| 196.16799999999995 g/mol | RDKit | |
| 196.071114252 g/mol | RDKit | |
| Boiling Point | 39-41 °C @ Press: 17 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(CC(=O)C(C)(C)C)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H11F3O2/c1-7(2,3)5(12)4-6(13)8(9,10)11/h4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BVPKYBMUQDZTJH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1,1-Trifluoro-5,5-dimethyl-2,4-hexanedione | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 2.1231 | RDKit |
| Molar Refractivity | 40.14100000000001 | RDKit |
