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Butanoic Acid, 2-Fluoro-3-Oxo-, Ethyl Ester
CAS: 1522-41-4 | C6H9FO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1522-41-4
Molecular Formula:
C6H9FO3
Molecular Weight:
148.13299999999998 g/mol
Names and Synonyms:
Butanoic Acid, 2-Fluoro-3-Oxo-, Ethyl Ester
Butanoic acid, 2-fluoro-3-oxo-, ethyl ester
Acetoacetic acid, 2-fluoro-, ethyl ester
Acetoacetic acid, fluoro-, ethyl ester
Ethyl 2-fluoro-3-oxobutanoate
Ethyl 2-fluoro-3-oxobutyrate
Ethyl 2-fluoroacetoacetate
NSC 24563
2-Fluoro-3-oxobutanoic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)C(F)C(C)=O
InChI:
InChI=1S/C6H9FO3/c1-3-10-6(9)5(7)4(2)8/h5H,3H2,1-2H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 148.13299999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 148.053572368 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.4765999999999999 | RDKit |
| molecular_mass | 148.13 g/mol | Legacy Database |
| cas-boiling-point | 102 °C @ Press: 53 Torr None | Legacy Database |
| cas-canonical-smile | O=C(OCC)C(F)C(=O)C None | Legacy Database |
| cas-inchi | InChI=1S/C6H9FO3/c1-3-10-6(9)5(7)4(2)8/h5H,3H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=SHTFQLHOTAJQRJ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Butanoic acid, 2-fluoro-3-oxo-, ethyl ester None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.20999999999999 | RDKit |
