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Ethyl 4,4,4-Trifluoro-3-Hydroxybutanoate
CAS: 372-30-5 | C6H9F3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
372-30-5
Molecular Formula:
C6H9F3O3
Molecular Mass:
186.13 g/mol
Names and Synonyms:
Ethyl 4,4,4-Trifluoro-3-Hydroxybutanoate
Butanoic acid, 4,4,4-trifluoro-3-hydroxy-, ethyl ester
Butyric acid, 4,4,4-trifluoro-3-hydroxy-, ethyl ester
Ethyl 4,4,4-trifluoro-3-hydroxybutanoate
Ethyl 4,4,4-trifluoro-3-hydroxybutyrate
Ethyl 3-hydroxy-4,4,4-trifluorobutyrate
Identifiers:
SMILES:
CCOC(=O)CC(O)C(F)(F)F
InChI:
InChI=1S/C6H9F3O3/c1-2-12-5(11)3-4(10)6(7,8)9/h4,10H,2-3H2,1H3
Key Properties
Boiling Point
90-91 °C @ Press: 50 Torr
CAS Common Chemistry
Melting Point
25.5 °C
CAS Common Chemistry
Density
1.26 g/cm³
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 | 186.13 g/mol | CAS Common Chemistry |
| 186.12899999999996 g/mol | RDKit | |
| 186.050378808 g/mol | RDKit | |
| Density | 1.26 g/cm³ | CAS Common Chemistry |
| 1.259 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 90-91 °C @ Press: 50 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)CC(O)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C6H9F3O3/c1-2-12-5(11)3-4(10)6(7,8)9/h4,10H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZWEDFBKLJILTMC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 25.5 °C | CAS Common Chemistry |
| Name | Ethyl 4,4,4-trifluoro-3-hydroxybutanoate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 0.8628000000000002 | RDKit |
| Molar Refractivity | 33.31179999999999 | RDKit |
