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Ethyl (2E)-4,4,4-Trifluoro-2-Butenoate
CAS: 25597-16-4 | C6H7F3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
25597-16-4
Molecular Formula:
C6H7F3O2
Molecular Mass:
168.11 g/mol
Names and Synonyms:
Ethyl (2E)-4,4,4-Trifluoro-2-Butenoate
2-Butenoic acid, 4,4,4-trifluoro-, ethyl ester, (2E)-
2-Butenoic acid, 4,4,4-trifluoro-, ethyl ester, (E)-
Ethyl (2E)-4,4,4-trifluoro-2-butenoate
(E)-Ethyl 4,4,4-trifluorobut-2-enoate
Ethyl (E)-4,4,4-trifluorocrotonate
Ethyl trans-4,4,4-trifluorocrotonate
Ethyl trans-4,4,4-trifluoro-2-butenoate
Identifiers:
SMILES:
CCOC(=O)/C=C/C(F)(F)F
InChI:
InChI=1S/C6H7F3O2/c1-2-11-5(10)3-4-6(7,8)9/h3-4H,2H2,1H3/b4-3+
Key Properties
Boiling Point
113-117 °C
CAS Common Chemistry
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 |
|---|
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.11 g/mol | CAS Common Chemistry |
| 168.11399999999995 g/mol | RDKit | |
| 168.039814124 g/mol | RDKit | |
| Boiling Point | 113-117 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C=CC(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C6H7F3O2/c1-2-11-5(10)3-4-6(7,8)9/h3-4H,2H2,1H3/b4-3+ | CAS Common Chemistry |
| InChI Key | InChIKey=ZKRJCMKLCDWROR-ONEGZZNKSA-N | CAS Common Chemistry |
| Name | Ethyl (2E)-4,4,4-trifluoro-2-butenoate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.668 | RDKit |
| Molar Refractivity | 31.82799999999999 | RDKit |
