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Butanoic Acid, 4,4-Difluoro-3-Oxo-, Ethyl Ester
CAS: 352-24-9 | C6H8F2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
352-24-9
Molecular Formula:
C6H8F2O3
Molecular Mass:
166.12 g/mol
Names and Synonyms:
Butanoic Acid, 4,4-Difluoro-3-Oxo-, Ethyl Ester
Butanoic acid, 4,4-difluoro-3-oxo-, ethyl ester
Acetoacetic acid, 4,4-difluoro-, ethyl ester
4,4-Difluoro-3-oxobutanoic acid ethyl ester
Ethyl 4,4-difluoroacetoacetate
Ethyl 4,4-difluoro-3-oxobutanoate
Ethyl 4,4-difluoro-3-oxobutyrate
4,4-Difluoro-3-oxo-butyric acid ethyl ester
4,4-Difluoroacetoacetic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)CC(=O)C(F)F
InChI:
InChI=1S/C6H8F2O3/c1-2-11-5(10)3-4(9)6(7)8/h6H,2-3H2,1H3
Key Properties
Boiling Point
162 °C
CAS Common Chemistry
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 | 166.12 g/mol | CAS Common Chemistry |
| 166.12299999999996 g/mol | RDKit | |
| 166.044150556 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 |
| LogP | 0.7738 | RDKit |
| Molar Refractivity | 32.26099999999999 | RDKit |
