Back to Search
Molecule
Butyl 2-Fluoroacetate
CAS: 371-49-3 · C6H11FO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 371-49-3
- Molecular Formula
- C6H11FO2
- Molecular Mass
- 134.15 g/mol
Identifiers
CAS Registry Number
371-49-3
SMILES
CCCCOC(=O)CF
InChI Key
FZXXGBGMLALCIH-UHFFFAOYSA-N
InChI
InChI=1S/C6H11FO2/c1-2-3-4-9-6(8)5-7/h2-5H2,1H3
Names and Synonyms
- Butyl 2-Fluoroacetate Common Name
- Acetic acid, 2-fluoro-, butyl ester Synonym
- Acetic acid, fluoro-, butyl ester Synonym
- Butyl 2-fluoroacetate Synonym
- Butyl fluoroacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Density | 1.0231 g/cm3 | CAS Common Chemistry |
| 1.02 g/cm³ | CAS Common Chemistry | |
| Molecular Mass | 134.15 g/mol | CAS Common Chemistry |
| 134.14999999999998 g/mol | RDKit | |
| Boiling Point | 153 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCCC)CF | CAS Common Chemistry |
| InChI | InChI=1S/C6H11FO2/c1-2-3-4-9-6(8)5-7/h2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FZXXGBGMLALCIH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Butyl 2-fluoroacetate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.2992 | RDKit |
| Molar Refractivity | 31.841999999999985 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 134.074307812 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
Convert
Quick conversion
MW = 134.15 g/mol. Edit any field — others recompute live.
