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Molecule
Perfluorododecane
CAS: 307-59-5 · C12F26
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 307-59-5
- Molecular Formula
- C12F26
- Molecular Mass
- 638.08 g/mol
Identifiers
CAS Registry Number
307-59-5
SMILES
FC(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
WNZGTRLARPEMIG-UHFFFAOYSA-N
InChI
InChI=1S/C12F26/c13-1(14,3(17,18)5(21,22)7(25,26)9(29,30)11(33,34)35)2(15,16)4(19,20)6(23,24)8(27,28)10(31,32)12(36,37)38
Names and Synonyms
- Perfluorododecane Synonym
- Dodecane, 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-hexacosafluoro- Synonym
- Dodecane, hexacosafluoro- Synonym
- 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Hexacosafluorododecane Synonym
- Perfluorododecane Synonym
- Hexacosafluorododecane Synonym
- Perfluoro-n-dodecane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 638.08 g/mol | CAS Common Chemistry |
| 638.0800000000002 g/mol | RDKit | |
| Density | 1.67 g/cm³ | CAS Common Chemistry |
| 1.670 g/cm3 @ 113.5 °C | CAS Common Chemistry | |
| Boiling Point | 178 °C | CAS Common Chemistry |
| Canonical SMILES | FC(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/C12F26/c13-1(14,3(17,18)5(21,22)7(25,26)9(29,30)11(33,34)35)2(15,16)4(19,20)6(23,24)8(27,28)10(31,32)12(36,37)38 | CAS Common Chemistry |
| InChI Key | InChIKey=WNZGTRLARPEMIG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 74.5 °C | CAS Common Chemistry |
| Name | Perfluorododecane | CAS Common Chemistry |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 8.464000000000004 | RDKit |
| 8.464 | RDKit | |
| Molar Refractivity | 61.57999999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 637.95848372 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 = 638.08 g/mol; density = 1.670 g/mL. Edit any field — others recompute live.
