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Perfluorooctadecanoic Acid
CAS: 16517-11-6 | C18HF35O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16517-11-6
Molecular Formula:
C18HF35O2
Molecular Mass:
914.13 g/mol
Names and Synonyms:
Perfluorooctadecanoic Acid
Octadecanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-pentatriacontafluoro-
Octadecanoic acid, pentatriacontafluoro-
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-Pentatriacontafluorooctadecanoic acid
Perfluorooctadecanoic acid
Perfluorostearic acid
Perfluoro n-octadecanoic acid
Identifiers:
SMILES:
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI:
InChI=1S/C18HF35O2/c19-2(20,1(54)55)3(21,22)4(23,24)5(25,26)6(27,28)7(29,30)8(31,32)9(33,34)10(35,36)11(37,38)12(39,40)13(41,42)14(43,44)15(45,46)16(47,48)17(49,50)18(51,52)53/h(H,54,55)
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 | 914.13 g/mol | CAS Common Chemistry |
| 914.1340000000006 g/mol | RDKit | |
| 913.9417669720001 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C18HF35O2/c19-2(20,1(54)55)3(21,22)4(23,24)5(25,26)6(27,28)7(29,30)8(31,32)9(33,34)10(35,36)11(37,38)12(39,40)13(41,42)14(43,44)15(45,46)16(47,48)17(49,50)18(51,52)53/h(H,54,55) | CAS Common Chemistry |
| InChI Key | InChIKey=ZTSDOGSKTICNPQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Perfluorooctadecanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 55 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 10.798100000000002 | RDKit |
| Molar Refractivity | 92.84280000000001 | RDKit |
