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Molecule
5-Methoxy-1-[4-(Trifluoromethyl)Phenyl]-1-Pentanone
CAS: 61718-80-7 · C13H15F3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 61718-80-7
- Molecular Formula
- C13H15F3O2
- Molecular Mass
- 260.25 g/mol
Identifiers
CAS Registry Number
61718-80-7
SMILES
COCCCCC(=O)c1ccc(C(F)(F)F)cc1
InChI Key
VYKSRLDHXQURKA-UHFFFAOYSA-N
InChI
InChI=1S/C13H15F3O2/c1-18-9-3-2-4-12(17)10-5-7-11(8-6-10)13(14,15)16/h5-8H,2-4,9H2,1H3
Names and Synonyms
- 5-Methoxy-1-[4-(Trifluoromethyl)Phenyl]-1-Pentanone Synonym
- 1-Pentanone, 5-methoxy-1-[4-(trifluoromethyl)phenyl]- Synonym
- 5-Methoxy-1-[4-(trifluoromethyl)phenyl]-1-pentanone Synonym
- Fluvoxketone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 260.25 g/mol | CAS Common Chemistry |
| 260.255 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(C=C1)C(F)(F)F)CCCCOC | CAS Common Chemistry |
| InChI | InChI=1S/C13H15F3O2/c1-18-9-3-2-4-12(17)10-5-7-11(8-6-10)13(14,15)16/h5-8H,2-4,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VYKSRLDHXQURKA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Methoxy-1-[4-(trifluoromethyl)phenyl]-1-pentanone | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.7048000000000023 | RDKit |
| 3.7048 | RDKit | |
| 3.99 | chempirical lib | |
| Molar Refractivity | 61.50150000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 260.10241438 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
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 = 260.25 g/mol. Edit any field — others recompute live.
