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Molecule
Perfluorododecanoic Acid
CAS: 307-55-1 · C12HF23O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 307-55-1
- Molecular Formula
- C12HF23O2
- Molecular Mass
- 614.09 g/mol
Identifiers
CAS Registry Number
307-55-1
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)F
InChI Key
CXGONMQFMIYUJR-UHFFFAOYSA-N
InChI
InChI=1S/C12HF23O2/c13-2(14,1(36)37)3(15,16)4(17,18)5(19,20)6(21,22)7(23,24)8(25,26)9(27,28)10(29,30)11(31,32)12(33,34)35/h(H,36,37)
Names and Synonyms
- Perfluorododecanoic Acid Synonym
- Dodecanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluoro- Synonym
- Dodecanoic acid, tricosafluoro- Synonym
- 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Tricosafluorododecanoic acid Synonym
- Perfluorododecanoic acid Synonym
- Perfluorolauric acid Synonym
- 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Tricosafluorododecanoic acid Synonym
- PFDoDA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 614.09 g/mol | CAS Common Chemistry |
| 614.0920000000002 g/mol | RDKit | |
| 614.092 g/mol | RDKit | |
| Boiling Point | 249 °C | CAS Common Chemistry |
| 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)F | CAS Common Chemistry |
| InChI | InChI=1S/C12HF23O2/c13-2(14,1(36)37)3(15,16)4(17,18)5(19,20)6(21,22)7(23,24)8(25,26)9(27,28)10(29,30)11(31,32)12(33,34)35/h(H,36,37) | CAS Common Chemistry |
| InChI Key | InChIKey=CXGONMQFMIYUJR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 108 °C | CAS Common Chemistry |
| Name | Perfluorododecanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 6.9863000000000035 | RDKit |
| 6.9863 | RDKit | |
| Molar Refractivity | 63.16079999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9167 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 613.9609283320001 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 = 614.09 g/mol. Edit any field — others recompute live.
