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Butyl 2,2,2-Trifluoroacetate
CAS: 367-64-6 | C6H9F3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
367-64-6
Molecular Formula:
C6H9F3O2
Molecular Mass:
170.13 g/mol
Names and Synonyms:
Butyl 2,2,2-Trifluoroacetate
Acetic acid, 2,2,2-trifluoro-, butyl ester
Acetic acid, trifluoro-, butyl ester
Butyl 2,2,2-trifluoroacetate
Butyl trifluoroacetate
Butyl perfluoroacetate
NSC 77658
n-Butyl trifluoroacetate
1-Butyl trifluoroacetate
Identifiers:
SMILES:
CCCCOC(=O)C(F)(F)F
InChI:
InChI=1S/C6H9F3O2/c1-2-3-4-11-5(10)6(7,8)9/h2-4H2,1H3
Key Properties
Boiling Point
102.7-102.8 °C
CAS Common Chemistry
Density
1.02 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 | 170.13 g/mol | CAS Common Chemistry |
| 170.12999999999997 g/mol | RDKit | |
| 170.055464188 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.016 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 102.7-102.8 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCCC)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C6H9F3O2/c1-2-3-4-11-5(10)6(7,8)9/h2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CLDYDTBRUJPBGU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Butyl 2,2,2-trifluoroacetate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.8920000000000001 | RDKit |
| Molar Refractivity | 31.92199999999999 | RDKit |
