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Molecule
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
Identifiers
CAS Registry Number
2706-90-3
SMILES
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI Key
CXZGQIAOTKWCDB-UHFFFAOYSA-N
InChI
InChI=1S/C5HF9O2/c6-2(7,1(15)16)3(8,9)4(10,11)5(12,13)14/h(H,15,16)
Names and Synonyms
- Perfluoropentanoic Acid Common Name
- Pentanoic acid, 2,2,3,3,4,4,5,5,5-nonafluoro- Synonym
- Valeric acid, nonafluoro- Synonym
- Pentanoic acid, nonafluoro- Synonym
- 2,2,3,3,4,4,5,5,5-Nonafluoropentanoic acid Synonym
- Perfluorovaleric acid Synonym
- Nonafluoropentanoic acid Synonym
- Perfluoropentanoic acid Synonym
- Nonafluorovaleric acid Synonym
- NSC 18404 Synonym
- PFPeA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 264.04 g/mol | CAS Common Chemistry |
| 264.04299999999995 g/mol | RDKit | |
| 264.043 g/mol | RDKit | |
| Density | 1.71 g/cm³ | CAS Common Chemistry |
| 1.713 g/cm3 @ 20 °C | 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 263.98328325200004 g/mol | RDKit |
| Boiling Point | 139 °C @ 749 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 = 264.04 g/mol; density = 1.710 g/mL. Edit any field — others recompute live.
