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Molecule
Methyl 2-Fluoroisobutyrate
CAS: 338-76-1 · C5H9FO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 338-76-1
- Molecular Formula
- C5H9FO2
- Molecular Mass
- 120.12 g/mol
Identifiers
CAS Registry Number
338-76-1
SMILES
COC(=O)C(C)(C)F
InChI Key
OEGBOFOVYSOERL-UHFFFAOYSA-N
InChI
InChI=1S/C5H9FO2/c1-5(2,6)4(7)8-3/h1-3H3
Names and Synonyms
- Methyl 2-Fluoroisobutyrate Synonym
- Propanoic acid, 2-fluoro-2-methyl-, methyl ester Synonym
- Propionic acid, 2-fluoro-2-methyl-, methyl ester Synonym
- Methyl 2-fluoroisobutyrate Synonym
- Methyl 2-fluoro-2-methylpropionate Synonym
- Methyl α-fluoro-α-methylpropionate Synonym
- 2-Fluoro-2-methylpropionic acid methyl ester Synonym
- Methyl 2-fluoro-2-methylpropanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 120.12 g/mol | CAS Common Chemistry |
| 120.123 g/mol | RDKit | |
| Boiling Point | 108-109 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C(F)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H9FO2/c1-5(2,6)4(7)8-3/h1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OEGBOFOVYSOERL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 2-fluoroisobutyrate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 0.9074999999999999 | RDKit |
| 0.9075 | RDKit | |
| Molar Refractivity | 27.20299999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 120.058657748 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 = 120.12 g/mol. Edit any field — others recompute live.
