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1,1,1-Trifluoro-6-Methyl-2,4-Heptanedione
CAS: 461-92-7 | C8H11F3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
461-92-7
Molecular Formula:
C8H11F3O2
Molecular Mass:
196.17 g/mol
Names and Synonyms:
1,1,1-Trifluoro-6-Methyl-2,4-Heptanedione
2,4-Heptanedione, 1,1,1-trifluoro-6-methyl-
1,1,1-Trifluoro-6-methyl-2,4-heptanedione
Trifluoroacetylisovalerylmethane
Isovaleryltrifluoroacetone
Trifluoroacetylisovaleroylmethane
NSC 42614
1,1,1-Trifluoro-6-methylheptan-2,4-dione
Identifiers:
SMILES:
CC(C)CC(=O)CC(=O)C(F)(F)F
InChI:
InChI=1S/C8H11F3O2/c1-5(2)3-6(12)4-7(13)8(9,10)11/h5H,3-4H2,1-2H3
Key Properties
Boiling Point
78 °C @ Press: 64 Torr
CAS Common Chemistry
Density
1.13 g/cm³
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 | |
| Density | 1.13 g/cm³ | CAS Common Chemistry |
| 1.13 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 78 °C @ Press: 64 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(CC(=O)C(F)(F)F)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H11F3O2/c1-5(2)3-6(12)4-7(13)8(9,10)11/h5H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XWBVTGFPQXBNOZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1,1-Trifluoro-6-methyl-2,4-heptanedione | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 2.1231 | RDKit |
| Molar Refractivity | 40.14100000000001 | RDKit |
