Back to Search
Ethyl 2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptanoate
CAS: 41430-70-0 | C9H5F13O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
41430-70-0
Molecular Formula:
C9H5F13O2
Molecular Mass:
392.11 g/mol
Names and Synonyms:
Ethyl 2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptanoate
Heptanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-, ethyl ester
Heptanoic acid, tridecafluoro-, ethyl ester
Ethyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate
Ethyl perfluoroheptanoate
Ethyl tridecafluoroheptanoate
Identifiers:
SMILES:
CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI:
InChI=1S/C9H5F13O2/c1-2-24-3(23)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h2H2,1H3
Key Properties
Boiling Point
87 °C @ Press: 20 Torr
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 | 392.11 g/mol | CAS Common Chemistry |
| 392.11099999999993 g/mol | RDKit | |
| 392.00819626000003 g/mol | RDKit | |
| Boiling Point | 87 °C @ Press: 20 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)F | CAS Common Chemistry |
| InChI | InChI=1S/C9H5F13O2/c1-2-24-3(23)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZESCSNXJAROIJS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 4.2883000000000004 | RDKit |
| Molar Refractivity | 47.423 | RDKit |
