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Butyl 2,2,3,3,4,4,4-Heptafluorobutanoate
CAS: 1559-07-5 | C8H9F7O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1559-07-5
Molecular Formula:
C8H9F7O2
Molecular Mass:
270.14 g/mol
Names and Synonyms:
Butyl 2,2,3,3,4,4,4-Heptafluorobutanoate
Butanoic acid, 2,2,3,3,4,4,4-heptafluoro-, butyl ester
Butyric acid, heptafluoro-, butyl ester
Butanoic acid, heptafluoro-, butyl ester
Butyl 2,2,3,3,4,4,4-heptafluorobutanoate
Butyl heptafluorobutyrate
Butyl perfluorobutyrate
Butyl perfluorobutanoate
Identifiers:
SMILES:
CCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChI:
InChI=1S/C8H9F7O2/c1-2-3-4-17-5(16)6(9,10)7(11,12)8(13,14)15/h2-4H2,1H3
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 270.14 g/mol | CAS Common Chemistry |
| 270.14399999999995 g/mol | RDKit | |
| 270.04907706800003 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCCC)C(F)(F)C(F)(F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H9F7O2/c1-2-3-4-17-5(16)6(9,10)7(11,12)8(13,14)15/h2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YDXXJZKOOOJVEE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Butyl 2,2,3,3,4,4,4-heptafluorobutanoate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.162600000000002 | RDKit |
| Molar Refractivity | 41.816000000000024 | RDKit |
