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Ethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctanoate
CAS: 3108-24-5 | C10H5F15O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3108-24-5
Molecular Formula:
C10H5F15O2
Molecular Mass:
442.12 g/mol
Names and Synonyms:
Ethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctanoate
Octanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-, ethyl ester
Octanoic acid, pentadecafluoro-, ethyl ester
Ethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
Ethyl perfluorooctanoate
Ethyl pentadecafluorooctanoate
Identifiers:
SMILES:
CCOC(=O)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/C10H5F15O2/c1-2-27-3(26)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)25/h2H2,1H3
Key Properties
Boiling Point
74-76 °C @ Press: 18 Torr
CAS Common Chemistry
Density
1.62 g/cm³
CAS Common Chemistry
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 | 442.12 g/mol | CAS Common Chemistry |
| 442.11799999999994 g/mol | RDKit | |
| 442.00500270000003 g/mol | RDKit | |
| Density | 1.62 g/cm³ | CAS Common Chemistry |
| 1.623 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 74-76 °C @ Press: 18 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)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/C10H5F15O2/c1-2-27-3(26)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)25/h2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JTOFFHFAQBLPTM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 4.923600000000001 | RDKit |
| Molar Refractivity | 52.37 | RDKit |
