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Ω-Hydroperfluorovaleric Acid
CAS: 376-72-7 | C5H2F8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
376-72-7
Molecular Formula:
C5H2F8O2
Molecular Mass:
246.05 g/mol
Names and Synonyms:
Ω-Hydroperfluorovaleric Acid
Pentanoic acid, 2,2,3,3,4,4,5,5-octafluoro-
Valeric acid, 2,2,3,3,4,4,5,5-octafluoro-
2,2,3,3,4,4,5,5-Octafluoropentanoic acid
ω-Monohydrooctafluoropentanoic acid
ω-Hydrooctafluorovaleric acid
ω-Hydroperfluorovaleric acid
2,2,3,3,4,4,5,5,-Octafluoropentanoic acid
5-H-Octafluoropentanoic acid
Identifiers:
SMILES:
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChI:
InChI=1S/C5H2F8O2/c6-1(7)3(8,9)5(12,13)4(10,11)2(14)15/h1H,(H,14,15)
Key Properties
Boiling Point
155-160 °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 | 246.05 g/mol | CAS Common Chemistry |
| 246.05299999999997 g/mol | RDKit | |
| 245.992705064 g/mol | RDKit | |
| Boiling Point | 155-160 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C5H2F8O2/c6-1(7)3(8,9)5(12,13)4(10,11)2(14)15/h1H,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=VGFKXVSMDOKOJZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | ω-Hydroperfluorovaleric acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.242 | RDKit |
| Molar Refractivity | 28.480800000000006 | RDKit |
