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Molecule
Pentanoic Acid, 2-Fluoro-3-Oxo-, Methyl Ester
CAS: 180287-02-9 · C6H9FO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 180287-02-9
- Molecular Formula
- C6H9FO3
- Molecular Mass
- 148.13 g/mol
Identifiers
CAS Registry Number
180287-02-9
SMILES
CCC(=O)C(F)C(=O)OC
InChI Key
ZHQHSDROMAJDFS-UHFFFAOYSA-N
InChI
InChI=1S/C6H9FO3/c1-3-4(8)5(7)6(9)10-2/h5H,3H2,1-2H3
Names and Synonyms
- Pentanoic Acid, 2-Fluoro-3-Oxo-, Methyl Ester Synonym
- Pentanoic acid, 2-fluoro-3-oxo-, methyl ester Synonym
- Methyl 2-fluoro-3-oxopentanoate Synonym
- Methyl 2-fluoro-3-oxovalerate Synonym
- 2-Fluoro-3-oxovaleric acid methyl ester Synonym
- 2-Fluoro-3-oxopentanoic acid methyl 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(OC)C(F)C(=O)CC | CAS Common Chemistry |
| InChI | InChI=1S/C6H9FO3/c1-3-4(8)5(7)6(9)10-2/h5H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZHQHSDROMAJDFS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pentanoic acid, 2-fluoro-3-oxo-, methyl 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 | 0.4766 | RDKit |
| Molar Refractivity | 32.209999999999994 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 |
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.
