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4,4,4-Trifluoro-3-Methyl-2-Butenoic Acid
CAS: 69056-67-3 | C5H5F3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
69056-67-3
Molecular Formula:
C5H5F3O2
Molecular Mass:
154.09 g/mol
Names and Synonyms:
4,4,4-Trifluoro-3-Methyl-2-Butenoic Acid
2-Butenoic acid, 4,4,4-trifluoro-3-methyl-
Crotonic acid, 4,4,4-trifluoro-3-methyl-
4,4,4-Trifluoro-3-methyl-2-butenoic acid
β-(Trifluoromethyl)crotonic acid
Identifiers:
SMILES:
CC(=CC(=O)O)C(F)(F)F
InChI:
InChI=1S/C5H5F3O2/c1-3(2-4(9)10)5(6,7)8/h2H,1H3,(H,9,10)
Key Properties
Boiling Point
160-166 °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 | 154.09 g/mol | CAS Common Chemistry |
| 154.087 g/mol | RDKit | |
| 154.02416406 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 |
| Molar Refractivity | 27.447799999999997 | RDKit |
