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Molecule
Perfluorotetradecanoic Acid
CAS: 376-06-7 · C14HF27O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 376-06-7
- Molecular Formula
- C14HF27O2
- Molecular Mass
- 714.11 g/mol
Identifiers
CAS Registry Number
376-06-7
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)F
InChI Key
RUDINRUXCKIXAJ-UHFFFAOYSA-N
InChI
InChI=1S/C14HF27O2/c15-2(16,1(42)43)3(17,18)4(19,20)5(21,22)6(23,24)7(25,26)8(27,28)9(29,30)10(31,32)11(33,34)12(35,36)13(37,38)14(39,40)41/h(H,42,43)
Names and Synonyms
- Perfluorotetradecanoic Acid Common Name
- Tetradecanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptacosafluoro- Synonym
- Tetradecanoic acid, heptacosafluoro- Synonym
- 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-Heptacosafluorotetradecanoic acid Synonym
- Perfluorotetradecanoic acid Synonym
- Perfluoromyristic acid Synonym
- Perfluorotetradecanecarboxylic acid Synonym
- PFTeDA Synonym
- Perfluoro-n-tetradecanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 714.11 g/mol | CAS Common Chemistry |
| 714.1060000000003 g/mol | RDKit | |
| 714.106 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)F | CAS Common Chemistry |
| InChI | InChI=1S/C14HF27O2/c15-2(16,1(42)43)3(17,18)4(19,20)5(21,22)6(23,24)7(25,26)8(27,28)9(29,30)10(31,32)11(33,34)12(35,36)13(37,38)14(39,40)41/h(H,42,43) | CAS Common Chemistry |
| InChI Key | InChIKey=RUDINRUXCKIXAJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Perfluorotetradecanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 43 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 8.256900000000005 | RDKit |
| 8.2569 | RDKit | |
| Molar Refractivity | 73.0548 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9286 | RDKit |
| 0.93 | chempirical lib | |
| Exact Mass | 713.9545412120001 g/mol | RDKit |
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.
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MW = 714.11 g/mol. Edit any field — others recompute live.
