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Molecule
Methyl 2,2,3,3,4,4,4-Heptafluorobutanoate
CAS: 356-24-1 · C5H3F7O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 356-24-1
- Molecular Formula
- C5H3F7O2
- Molecular Mass
- 228.06 g/mol
Identifiers
CAS Registry Number
356-24-1
SMILES
COC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChI Key
MRPUVAKBXDBGJQ-UHFFFAOYSA-N
InChI
InChI=1S/C5H3F7O2/c1-14-2(13)3(6,7)4(8,9)5(10,11)12/h1H3
Names and Synonyms
- Methyl 2,2,3,3,4,4,4-Heptafluorobutanoate Systematic Name
- Butanoic acid, 2,2,3,3,4,4,4-heptafluoro-, methyl ester Synonym
- Butyric acid, heptafluoro-, methyl ester Synonym
- Butanoic acid, heptafluoro-, methyl ester Synonym
- Methyl 2,2,3,3,4,4,4-heptafluorobutanoate Synonym
- Methyl heptafluorobutyrate Synonym
- Methyl perfluorobutyrate Synonym
- Heptafluorobutyric acid methyl ester Synonym
- Methyl perfluorobutanoate Synonym
- Methyl heptafluorobutanoate Synonym
- 2,2,3,3,4,4,4-Heptafluoro-butyric acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.06 g/mol | CAS Common Chemistry |
| 228.06299999999996 g/mol | RDKit | |
| 228.063 g/mol | RDKit | |
| Density | 1.47 g/cm³ | CAS Common Chemistry |
| 1.472 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 80 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C(F)(F)C(F)(F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C5H3F7O2/c1-14-2(13)3(6,7)4(8,9)5(10,11)12/h1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MRPUVAKBXDBGJQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -86 °C | CAS Common Chemistry |
| Name | Methyl 2,2,3,3,4,4,4-heptafluorobutanoate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.9923 | RDKit |
| Molar Refractivity | 27.964999999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 228.002126876 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 |
|---|
200 ppm
180
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20
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 = 228.06 g/mol; density = 1.470 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H3F7O2.
