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2,2,3,3,4,4,4-Heptafluorobutanol
CAS: 375-01-9 | C4H3F7O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
375-01-9
Molecular Formula:
C4H3F7O
Molecular Mass:
200.05 g/mol
Names and Synonyms:
2,2,3,3,4,4,4-Heptafluorobutanol
1-Butanol, 2,2,3,3,4,4,4-heptafluoro-
2,2,3,3,4,4,4-Heptafluoro-1-butanol
1H,1H-Heptafluorobutanol-1
2,2,3,3,4,4,4-Heptafluorobutanol
1,1-Dihydroperfluorobutyl alcohol
α,α-Dihydroperfluorobutanol
Heptafluoro-1,1-dihydrobutyl alcohol
1,1-Dihydroperfluoro-1-butanol
(Perfluoropropyl)methanol
1H,1H-Heptafluoro-1-butanol
NSC 60528
1H,1H-Heptafluorobutanol
Identifiers:
SMILES:
OCC(F)(F)C(F)(F)C(F)(F)F
InChI:
InChI=1S/C4H3F7O/c5-2(6,1-12)3(7,8)4(9,10)11/h12H,1H2
Key Properties
Boiling Point
95 °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 | 200.05 g/mol | CAS Common Chemistry |
| 200.05299999999997 g/mol | RDKit | |
| 200.007212256 g/mol | RDKit | |
| Boiling Point | 95 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C(F)(F)C(F)(F)CO | CAS Common Chemistry |
| InChI | InChI=1S/C4H3F7O/c5-2(6,1-12)3(7,8)4(9,10)11/h12H,1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WXJFKAZDSQLPBX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,2,3,3,4,4,4-Heptafluorobutanol | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 1.8115999999999999 | RDKit |
| Molar Refractivity | 23.0348 | RDKit |
