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Molecule
1,1,1-Trifluoro-6-Methyl-2,4-Heptanedione
CAS: 461-92-7 · C8H11F3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 461-92-7
- Molecular Formula
- C8H11F3O2
- Molecular Mass
- 196.17 g/mol
Identifiers
CAS Registry Number
461-92-7
SMILES
CC(C)CC(=O)CC(=O)C(F)(F)F
InChI Key
XWBVTGFPQXBNOZ-UHFFFAOYSA-N
InChI
InChI=1S/C8H11F3O2/c1-5(2)3-6(12)4-7(13)8(9,10)11/h5H,3-4H2,1-2H3
Names and Synonyms
- 1,1,1-Trifluoro-6-Methyl-2,4-Heptanedione Systematic Name
- 2,4-Heptanedione, 1,1,1-trifluoro-6-methyl- Synonym
- 1,1,1-Trifluoro-6-methyl-2,4-heptanedione Synonym
- Trifluoroacetylisovalerylmethane Synonym
- Isovaleryltrifluoroacetone Synonym
- Trifluoroacetylisovaleroylmethane Synonym
- NSC 42614 Synonym
- 1,1,1-Trifluoro-6-methylheptan-2,4-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.17 g/mol | CAS Common Chemistry |
| 196.16799999999995 g/mol | RDKit | |
| 196.168 g/mol | RDKit | |
| Density | 1.13 g/cm³ | CAS Common Chemistry |
| 1.13 g/cm3 | 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 196.071114252 g/mol | RDKit |
| Boiling Point | 78 °C @ 64 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 196.17 g/mol; density = 1.130 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H11F3O2.
