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4,4,4-Trifluoro-1-Butanol
CAS: 461-18-7 | C4H7F3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
461-18-7
Molecular Formula:
C4H7F3O
Molecular Mass:
128.09 g/mol
Names and Synonyms:
4,4,4-Trifluoro-1-Butanol
1-Butanol, 4,4,4-trifluoro-
4,4,4-Trifluoro-1-butanol
4,4,4-Trifluorobutanol
Identifiers:
SMILES:
OCCCC(F)(F)F
InChI:
InChI=1S/C4H7F3O/c5-4(6,7)2-1-3-8/h8H,1-3H2
Key Properties
Boiling Point
125 °C
CAS Common Chemistry
Density
1.22 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 | 128.09 g/mol | CAS Common Chemistry |
| 128.09300000000002 g/mol | RDKit | |
| 128.044899504 g/mol | RDKit | |
| Density | 1.22 g/cm³ | CAS Common Chemistry |
| 1.217 g/cm3 @ Temp: 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 | RDKit |
