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Molecule
Butanoic Acid, 4,4-Difluoro-3-Oxo-, Ethyl Ester
CAS: 352-24-9 · C6H8F2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 352-24-9
- Molecular Formula
- C6H8F2O3
- Molecular Mass
- 166.12 g/mol
Identifiers
CAS Registry Number
352-24-9
SMILES
CCOC(=O)CC(=O)C(F)F
InChI Key
CBDPWKVOPADMJC-UHFFFAOYSA-N
InChI
InChI=1S/C6H8F2O3/c1-2-11-5(10)3-4(9)6(7)8/h6H,2-3H2,1H3
Names and Synonyms
- Butanoic Acid, 4,4-Difluoro-3-Oxo-, Ethyl Ester Synonym
- Butanoic acid, 4,4-difluoro-3-oxo-, ethyl ester Synonym
- Acetoacetic acid, 4,4-difluoro-, ethyl ester Synonym
- 4,4-Difluoro-3-oxobutanoic acid ethyl ester Synonym
- Ethyl 4,4-difluoroacetoacetate Synonym
- Ethyl 4,4-difluoro-3-oxobutanoate Synonym
- Ethyl 4,4-difluoro-3-oxobutyrate Synonym
- 4,4-Difluoro-3-oxo-butyric acid ethyl ester Synonym
- 4,4-Difluoroacetoacetic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.12 g/mol | CAS Common Chemistry |
| 166.12299999999996 g/mol | RDKit | |
| 166.123 g/mol | RDKit | |
| Boiling Point | 162 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)CC(=O)C(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C6H8F2O3/c1-2-11-5(10)3-4(9)6(7)8/h6H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CBDPWKVOPADMJC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Butanoic acid, 4,4-difluoro-3-oxo-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 0.7738 | RDKit |
| Molar Refractivity | 32.26099999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 166.044150556 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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 = 166.12 g/mol. Edit any field — others recompute live.
