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Molecule
4,4,4-Trifluoro-2-Buten-1-Ol
CAS: 674-53-3 · C4H5F3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 674-53-3
- Molecular Formula
- C4H5F3O
- Molecular Mass
- 126.08 g/mol
Identifiers
CAS Registry Number
674-53-3
SMILES
OCC=CC(F)(F)F
InChI Key
UUTWQLLIVDODPQ-UHFFFAOYSA-N
InChI
InChI=1S/C4H5F3O/c5-4(6,7)2-1-3-8/h1-2,8H,3H2
Names and Synonyms
- 4,4,4-Trifluoro-2-Buten-1-Ol Synonym
- 2-Buten-1-ol, 4,4,4-trifluoro- Synonym
- 4,4,4-Trifluoro-2-buten-1-ol Synonym
- 4,4,4-Trifluorocrotyl alcohol Synonym
- 1-Trifluoromethylprop-1-en-3-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 126.08 g/mol | CAS Common Chemistry |
| 126.07700000000003 g/mol | RDKit | |
| 126.077 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C=CCO | CAS Common Chemistry |
| InChI | InChI=1S/C4H5F3O/c5-4(6,7)2-1-3-8/h1-2,8H,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UUTWQLLIVDODPQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4,4,4-Trifluoro-2-buten-1-ol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.0972 | RDKit |
| Molar Refractivity | 22.280799999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 126.02924944 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 126.08 g/mol. Edit any field — others recompute live.
