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Molecule
4,4,4-Trifluoro-1-Butanol
CAS: 461-18-7 · C4H7F3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 461-18-7
- Molecular Formula
- C4H7F3O
- Molecular Mass
- 128.09 g/mol
Identifiers
CAS Registry Number
461-18-7
SMILES
OCCCC(F)(F)F
InChI Key
VKRFUGHXKNNIJO-UHFFFAOYSA-N
InChI
InChI=1S/C4H7F3O/c5-4(6,7)2-1-3-8/h8H,1-3H2
Names and Synonyms
- 4,4,4-Trifluoro-1-Butanol Systematic Name
- 1-Butanol, 4,4,4-trifluoro- Synonym
- 4,4,4-Trifluoro-1-butanol Synonym
- 4,4,4-Trifluorobutanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.09 g/mol | CAS Common Chemistry |
| 128.09300000000002 g/mol | RDKit | |
| 128.093 g/mol | RDKit | |
| Density | 1.22 g/cm³ | CAS Common Chemistry |
| 1.217 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 125 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)CCCO | CAS Common Chemistry |
| InChI | InChI=1S/C4H7F3O/c5-4(6,7)2-1-3-8/h8H,1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VKRFUGHXKNNIJO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4,4,4-Trifluoro-1-butanol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.3212 | RDKit |
| Molar Refractivity | 22.374799999999993 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 128.044899504 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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MW = 128.09 g/mol; density = 1.220 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H7F3O.
