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Perfluoropentanoic Acid
CAS: 2706-90-3 | C5HF9O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2706-90-3
Molecular Formula:
C5HF9O2
Molecular Mass:
264.04 g/mol
Names and Synonyms:
Perfluoropentanoic Acid
Pentanoic acid, 2,2,3,3,4,4,5,5,5-nonafluoro-
Valeric acid, nonafluoro-
Pentanoic acid, nonafluoro-
2,2,3,3,4,4,5,5,5-Nonafluoropentanoic acid
Perfluorovaleric acid
Nonafluoropentanoic acid
Perfluoropentanoic acid
Nonafluorovaleric acid
NSC 18404
PFPeA
Identifiers:
SMILES:
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI:
InChI=1S/C5HF9O2/c6-2(7,1(15)16)3(8,9)4(10,11)5(12,13)14/h(H,15,16)
Key Properties
Boiling Point
139 °C @ Press: 749 Torr
CAS Common Chemistry
Density
1.71 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 | 264.04 g/mol | CAS Common Chemistry |
| 264.04299999999995 g/mol | RDKit | |
| 263.98328325200004 g/mol | RDKit | |
| Density | 1.71 g/cm³ | CAS Common Chemistry |
| 1.713 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 139 °C @ Press: 749 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C5HF9O2/c6-2(7,1(15)16)3(8,9)4(10,11)5(12,13)14/h(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=CXZGQIAOTKWCDB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Perfluoropentanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.5392 | RDKit |
| Molar Refractivity | 28.531800000000008 | RDKit |
