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Molecule
Butanoic Acid, 2-Fluoro-3-Oxo-, Ethyl Ester
CAS: 1522-41-4 · C6H9FO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1522-41-4
- Molecular Formula
- C6H9FO3
- Molecular Mass
- 148.13 g/mol
Identifiers
CAS Registry Number
1522-41-4
SMILES
CCOC(=O)C(F)C(C)=O
InChI Key
SHTFQLHOTAJQRJ-UHFFFAOYSA-N
InChI
InChI=1S/C6H9FO3/c1-3-10-6(9)5(7)4(2)8/h5H,3H2,1-2H3
Names and Synonyms
- Butanoic Acid, 2-Fluoro-3-Oxo-, Ethyl Ester Synonym
- Butanoic acid, 2-fluoro-3-oxo-, ethyl ester Synonym
- Acetoacetic acid, 2-fluoro-, ethyl ester Synonym
- Acetoacetic acid, fluoro-, ethyl ester Synonym
- Ethyl 2-fluoro-3-oxobutanoate Synonym
- Ethyl 2-fluoro-3-oxobutyrate Synonym
- Ethyl 2-fluoroacetoacetate Synonym
- NSC 24563 Synonym
- 2-Fluoro-3-oxobutanoic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 148.13 g/mol | CAS Common Chemistry |
| 148.13299999999998 g/mol | RDKit | |
| 148.133 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C(F)C(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H9FO3/c1-3-10-6(9)5(7)4(2)8/h5H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SHTFQLHOTAJQRJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Butanoic acid, 2-fluoro-3-oxo-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 0.4765999999999999 | RDKit |
| 0.4766 | RDKit | |
| Molar Refractivity | 32.20999999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 148.053572368 g/mol | RDKit |
| Boiling Point | 102 °C @ 53 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 148.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H9FO3.
