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1,1,1-Trifluoroacetylacetone
CAS: 367-57-7 | C5H5F3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
367-57-7
Molecular Formula:
C5H5F3O2
Molecular Mass:
154.09 g/mol
Names and Synonyms:
1,1,1-Trifluoroacetylacetone
2,4-Pentanedione, 1,1,1-trifluoro-
1,1,1-Trifluoro-2,4-pentanedione
1,1,1-(Trifluoroacetyl)acetone
(Trifluoroacetyl)acetone
NSC 9455
1,1,1-Trifluoroacetylacetonate
Identifiers:
SMILES:
CC(=O)CC(=O)C(F)(F)F
InChI:
InChI=1S/C5H5F3O2/c1-3(9)2-4(10)5(6,7)8/h2H2,1H3
Key Properties
Boiling Point
106 °C
CAS Common Chemistry
Density
1.27 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 | 154.09 g/mol | CAS Common Chemistry |
| 154.087 g/mol | RDKit | |
| 154.02416406 g/mol | RDKit | |
| Density | 1.27 g/cm³ | CAS Common Chemistry |
| 1.27 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,1,1-Trifluoroacetylacetone | CAS Common Chemistry |
| Boiling Point | 106 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C)CC(=O)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C5H5F3O2/c1-3(9)2-4(10)5(6,7)8/h2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SHXHPUAKLCCLDV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1,1-Trifluoro-2,4-pentanedione | CAS Common Chemistry |
| 1,1,1-Trifluoroacetylacetone | CAS Common Chemistry | |
| Heavy Atom Count | 10 | 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 | 1.0969000000000002 | RDKit |
| Molar Refractivity | 26.359999999999992 | RDKit |
