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Ethyl 2,2,3,3,4,4,4-Heptafluorobutanoate
CAS: 356-27-4 | C6H5F7O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
356-27-4
Molecular Formula:
C6H5F7O2
Molecular Mass:
242.09 g/mol
Names and Synonyms:
Ethyl 2,2,3,3,4,4,4-Heptafluorobutanoate
Butanoic acid, 2,2,3,3,4,4,4-heptafluoro-, ethyl ester
Butyric acid, heptafluoro-, ethyl ester
Butanoic acid, heptafluoro-, ethyl ester
Ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
Ethyl perfluorobutyrate
Ethyl heptafluorobutyrate
Ethyl heptafluorobutanoate
Ethyl perfluorobutanoate
NSC 3639
Ethyl 2,2,3,3,4,4,4-heptafluorobutyrate
Identifiers:
SMILES:
CCOC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChI:
InChI=1S/C6H5F7O2/c1-2-15-3(14)4(7,8)5(9,10)6(11,12)13/h2H2,1H3
Key Properties
Boiling Point
95 °C
CAS Common Chemistry
Density
1.40 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 | 242.09 g/mol | CAS Common Chemistry |
| 242.08999999999995 g/mol | RDKit | |
| 242.01777694 g/mol | RDKit | |
| Density | 1.40 g/cm³ | CAS Common Chemistry |
| 1.396 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 95 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(F)(F)C(F)(F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C6H5F7O2/c1-2-15-3(14)4(7,8)5(9,10)6(11,12)13/h2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JVHJRIQPDBCRRE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 2,2,3,3,4,4,4-heptafluorobutanoate | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 2.3824000000000005 | RDKit |
| Molar Refractivity | 32.581999999999994 | RDKit |
