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Molecule
4,4,4-Trifluoro-3-Methyl-2-Butenoic Acid
CAS: 69056-67-3 · C5H5F3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 69056-67-3
- Molecular Formula
- C5H5F3O2
- Molecular Mass
- 154.09 g/mol
Identifiers
CAS Registry Number
69056-67-3
SMILES
CC(=CC(=O)O)C(F)(F)F
InChI Key
QRRCTLYMABZQCS-UHFFFAOYSA-N
InChI
InChI=1S/C5H5F3O2/c1-3(2-4(9)10)5(6,7)8/h2H,1H3,(H,9,10)
Names and Synonyms
- 4,4,4-Trifluoro-3-Methyl-2-Butenoic Acid Systematic Name
- 2-Butenoic acid, 4,4,4-trifluoro-3-methyl- Synonym
- Crotonic acid, 4,4,4-trifluoro-3-methyl- Synonym
- 4,4,4-Trifluoro-3-methyl-2-butenoic acid Synonym
- β-(Trifluoromethyl)crotonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.09 g/mol | CAS Common Chemistry |
| 154.087 g/mol | RDKit | |
| Boiling Point | 160-166 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=C(C)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C5H5F3O2/c1-3(2-4(9)10)5(6,7)8/h2H,1H3,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=QRRCTLYMABZQCS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4,4,4-Trifluoro-3-methyl-2-butenoic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.5796000000000001 | RDKit |
| 1.5796 | RDKit | |
| Molar Refractivity | 27.447799999999997 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 154.02416406 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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.
External Resources
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MW = 154.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H5F3O2.
