Back to Search
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 Weight:
154.087 g/mol
Names and Synonyms:
1,1,1-Trifluoroacetylacetone
1,1,1-Trifluoroacetylacetonate
NSC 9455
(Trifluoroacetyl)acetone
1,1,1-(Trifluoroacetyl)acetone
1,1,1-Trifluoro-2,4-pentanedione
2,4-Pentanedione, 1,1,1-trifluoro-
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
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 154.087 g/mol | RDKit |
| Exact | Exact Molecular Weight | 154.02416406 g/mol | RDKit |
| Heavy | Heavy Atom Count | 10 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 34.14 Ų | RDKit |
| Physical Properties | LogP | 1.0969000000000002 | RDKit |
| molecular_mass | 154.09 g/mol | Legacy Database | |
| density | 1.27 g/cm³ | Legacy Database | |
| wikipedia_url | https://en.wikipedia.org/wiki/1,1,1-Trifluoroacetylacetone | Legacy Database | |
| cas-boiling-point | 106 °C | Legacy Database | |
| cas-canonical-smile | O=C(C)CC(=O)C(F)(F)F | Legacy Database | |
| cas-density | 1.27 g/cm3 | Legacy Database | |
| cas-inchi | InChI=1S/C5H5F3O2/c1-3(9)2-4(10)5(6,7)8/h2H2,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=SHXHPUAKLCCLDV-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 1,1,1-Trifluoro-2,4-pentanedione | Legacy Database | |
| wikipedia-name | 1,1,1-Trifluoroacetylacetone | Legacy Database | |
| Molar | Molar Refractivity | 26.359999999999992 | RDKit |
