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Molecule
Ethyl (2E)-4,4,4-Trifluoro-2-Butenoate
CAS: 25597-16-4 · C6H7F3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 25597-16-4
- Molecular Formula
- C6H7F3O2
- Molecular Mass
- 168.11 g/mol
Identifiers
CAS Registry Number
25597-16-4
SMILES
CCOC(=O)/C=C/C(F)(F)F
InChI Key
ZKRJCMKLCDWROR-ONEGZZNKSA-N
InChI
InChI=1S/C6H7F3O2/c1-2-11-5(10)3-4-6(7,8)9/h3-4H,2H2,1H3/b4-3+
Names and Synonyms
- Ethyl (2E)-4,4,4-Trifluoro-2-Butenoate Synonym
- 2-Butenoic acid, 4,4,4-trifluoro-, ethyl ester, (2E)- Synonym
- 2-Butenoic acid, 4,4,4-trifluoro-, ethyl ester, (E)- Synonym
- Ethyl (2E)-4,4,4-trifluoro-2-butenoate Synonym
- (E)-Ethyl 4,4,4-trifluorobut-2-enoate Synonym
- Ethyl (E)-4,4,4-trifluorocrotonate Synonym
- Ethyl trans-4,4,4-trifluorocrotonate Synonym
- Ethyl trans-4,4,4-trifluoro-2-butenoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.11 g/mol | CAS Common Chemistry |
| 168.11399999999995 g/mol | RDKit | |
| 168.114 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 168.039814124 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
External Resources
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MW = 168.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H7F3O2.
