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Molecule
4,4,5,5,5-Pentafluoro-1-Pentanol
CAS: 148043-73-6 · C5H7F5O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 148043-73-6
- Molecular Formula
- C5H7F5O
- Molecular Mass
- 178.10 g/mol
Identifiers
CAS Registry Number
148043-73-6
SMILES
OCCCC(F)(F)C(F)(F)F
InChI Key
QROUUECTKRZFHF-UHFFFAOYSA-N
InChI
InChI=1S/C5H7F5O/c6-4(7,2-1-3-11)5(8,9)10/h11H,1-3H2
Names and Synonyms
- 4,4,5,5,5-Pentafluoro-1-Pentanol Systematic Name
- 1-Pentanol, 4,4,5,5,5-pentafluoro- Synonym
- 4,4,5,5,5-Pentafluoro-1-pentanol Synonym
- 4,4,5,5,5-Pentafluoropentanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.10 g/mol | CAS Common Chemistry |
| 178.1 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C(F)(F)CCCO | CAS Common Chemistry |
| InChI | InChI=1S/C5H7F5O/c6-4(7,2-1-3-11)5(8,9)10/h11H,1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QROUUECTKRZFHF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4,4,5,5,5-Pentafluoro-1-pentanol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.9565000000000001 | RDKit |
| 1.9565 | RDKit | |
| Molar Refractivity | 27.321799999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 178.041705944 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 178.10 g/mol. Edit any field — others recompute live.
