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Perfluorohexanoic Acid
CAS: 307-24-4 | C6HF11O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
307-24-4
Molecular Formula:
C6HF11O2
Molecular Mass:
314.05 g/mol
Names and Synonyms:
Perfluorohexanoic Acid
Hexanoic acid, 2,2,3,3,4,4,5,5,6,6,6-undecafluoro-
Hexanoic acid, undecafluoro-
2,2,3,3,4,4,5,5,6,6,6-Undecafluorohexanoic acid
Undecafluorocaproic acid
Perfluorohexanoic acid
Undecafluorohexanoic acid
NSC 5213
Perfluoro-1-pentanecarboxylic acid
PFHxA
Perfluorocaproic acid
Identifiers:
SMILES:
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI:
InChI=1S/C6HF11O2/c7-2(8,1(18)19)3(9,10)4(11,12)5(13,14)6(15,16)17/h(H,18,19)
Key Properties
Boiling Point
157 °C @ Press: 742 Torr
CAS Common Chemistry
Melting Point
12-14 °C
CAS Common Chemistry
Density
1.76 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 | 314.05 g/mol | CAS Common Chemistry |
| 314.04999999999995 g/mol | RDKit | |
| 313.98008969200004 g/mol | RDKit | |
| Density | 1.76 g/cm³ | CAS Common Chemistry |
| 1.762 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Perfluorohexanoic_acid | CAS Common Chemistry |
| Boiling Point | 157 °C @ Press: 742 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C6HF11O2/c7-2(8,1(18)19)3(9,10)4(11,12)5(13,14)6(15,16)17/h(H,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=PXUULQAPEKKVAH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 12-14 °C | CAS Common Chemistry |
| Name | Perfluorohexanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 19 | 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 | 3.1745 | RDKit |
| Molar Refractivity | 33.478800000000014 | RDKit |
