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Molecule
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
Identifiers
CAS Registry Number
307-24-4
SMILES
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI Key
PXUULQAPEKKVAH-UHFFFAOYSA-N
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)
Names and Synonyms
- Perfluorohexanoic Acid Synonym
- Hexanoic acid, 2,2,3,3,4,4,5,5,6,6,6-undecafluoro- Synonym
- Hexanoic acid, undecafluoro- Synonym
- 2,2,3,3,4,4,5,5,6,6,6-Undecafluorohexanoic acid Synonym
- Undecafluorocaproic acid Synonym
- Perfluorohexanoic acid Synonym
- Undecafluorohexanoic acid Synonym
- NSC 5213 Synonym
- Perfluoro-1-pentanecarboxylic acid Synonym
- PFHxA Synonym
- Perfluorocaproic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 314.05 g/mol | CAS Common Chemistry |
| 314.04999999999995 g/mol | RDKit | |
| Density | 1.76 g/cm³ | CAS Common Chemistry |
| 1.762 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Perfluorohexanoic_acid | 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 313.98008969200004 g/mol | RDKit |
| Boiling Point | 157 °C @ 742 Torr | CAS Common Chemistry |
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 = 314.05 g/mol; density = 1.760 g/mL. Edit any field — others recompute live.
