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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 Weight:
134.14999999999998 g/mol
Names and Synonyms:
Butyl 2-Fluoroacetate
Butyl fluoroacetate
Butyl 2-fluoroacetate
Acetic acid, fluoro-, butyl ester
Acetic acid, 2-fluoro-, butyl ester
Identifiers:
SMILES:
CCCCOC(=O)CF
InChI:
InChI=1S/C6H11FO2/c1-2-3-4-9-6(8)5-7/h2-5H2,1H3
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 |
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200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
Shift (ppm) | DEPT | Assignment |
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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 | 134.14999999999998 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 134.074307812 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 9 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 2 count | RDKit |
Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 4 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 0 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 26.3 Ų | RDKit |
Physical Properties
Property | Value | Source |
---|---|---|
LogP | 1.2992 | RDKit |
molecular_mass | 134.15 g/mol | Legacy Database |
density | 1.02 g/cm³ | Legacy Database |
cas-boiling-point | 153 °C None | Legacy Database |
cas-canonical-smile | O=C(OCCCC)CF None | Legacy Database |
cas-density | 1.0231 g/cm3 None | Legacy Database |
cas-inchi | InChI=1S/C6H11FO2/c1-2-3-4-9-6(8)5-7/h2-5H2,1H3 None | Legacy Database |
cas-inchi-key | InChIKey=FZXXGBGMLALCIH-UHFFFAOYSA-N None | Legacy Database |
cas-name | Butyl 2-fluoroacetate None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 31.841999999999985 | RDKit |