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Molecule
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
Identifiers
CAS Registry Number
356-27-4
SMILES
CCOC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChI Key
JVHJRIQPDBCRRE-UHFFFAOYSA-N
InChI
InChI=1S/C6H5F7O2/c1-2-15-3(14)4(7,8)5(9,10)6(11,12)13/h2H2,1H3
Names and Synonyms
- Ethyl 2,2,3,3,4,4,4-Heptafluorobutanoate Systematic Name
- Butanoic acid, 2,2,3,3,4,4,4-heptafluoro-, ethyl ester Synonym
- Butyric acid, heptafluoro-, ethyl ester Synonym
- Butanoic acid, heptafluoro-, ethyl ester Synonym
- Ethyl 2,2,3,3,4,4,4-heptafluorobutanoate Synonym
- Ethyl perfluorobutyrate Synonym
- Ethyl heptafluorobutyrate Synonym
- Ethyl heptafluorobutanoate Synonym
- Ethyl perfluorobutanoate Synonym
- NSC 3639 Synonym
- Ethyl 2,2,3,3,4,4,4-heptafluorobutyrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.09 g/mol | CAS Common Chemistry |
| 242.08999999999995 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 |
| 2.3824 | RDKit | |
| Molar Refractivity | 32.581999999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 242.01777694 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 242.09 g/mol; density = 1.400 g/mL. Edit any field — others recompute live.
