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Molecule
3,3,4,4,4-Pentafluoro-2-Butanol
CAS: 374-40-3 · C4H5F5O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 374-40-3
- Molecular Formula
- C4H5F5O
- Molecular Mass
- 164.07 g/mol
Identifiers
CAS Registry Number
374-40-3
SMILES
CC(O)C(F)(F)C(F)(F)F
InChI Key
BUGIAHXXBFVPGW-UHFFFAOYSA-N
InChI
InChI=1S/C4H5F5O/c1-2(10)3(5,6)4(7,8)9/h2,10H,1H3
Names and Synonyms
- 3,3,4,4,4-Pentafluoro-2-Butanol Systematic Name
- 2-Butanol, 3,3,4,4,4-pentafluoro- Synonym
- 3,3,4,4,4-Pentafluoro-2-butanol Synonym
- 1,1,1,2,2-Pentafluorobutan-3-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.07 g/mol | CAS Common Chemistry |
| 164.073 g/mol | RDKit | |
| Density | 1.41 g/cm³ | CAS Common Chemistry |
| 1.406 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 84 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C(F)(F)C(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H5F5O/c1-2(10)3(5,6)4(7,8)9/h2,10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BUGIAHXXBFVPGW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,3,4,4,4-Pentafluoro-2-butanol | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 1.5648 | RDKit |
| Molar Refractivity | 22.682799999999997 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 164.02605588 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
External Resources
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MW = 164.07 g/mol; density = 1.410 g/mL. Edit any field — others recompute live.
