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Molecule
Butyl 2,2,3,3,4,4,4-Heptafluorobutanoate
CAS: 1559-07-5 · C8H9F7O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1559-07-5
- Molecular Formula
- C8H9F7O2
- Molecular Mass
- 270.14 g/mol
Identifiers
CAS Registry Number
1559-07-5
SMILES
CCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChI Key
YDXXJZKOOOJVEE-UHFFFAOYSA-N
InChI
InChI=1S/C8H9F7O2/c1-2-3-4-17-5(16)6(9,10)7(11,12)8(13,14)15/h2-4H2,1H3
Names and Synonyms
- Butyl 2,2,3,3,4,4,4-Heptafluorobutanoate Synonym
- Butanoic acid, 2,2,3,3,4,4,4-heptafluoro-, butyl ester Synonym
- Butyric acid, heptafluoro-, butyl ester Synonym
- Butanoic acid, heptafluoro-, butyl ester Synonym
- Butyl 2,2,3,3,4,4,4-heptafluorobutanoate Synonym
- Butyl heptafluorobutyrate Synonym
- Butyl perfluorobutyrate Synonym
- Butyl perfluorobutanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 270.14 g/mol | CAS Common Chemistry |
| 270.14399999999995 g/mol | RDKit | |
| 270.144 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 |
| 3.1626 | RDKit | |
| Molar Refractivity | 41.816000000000024 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 270.04907706800003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 270.14 g/mol. Edit any field — others recompute live.
