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Methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Nonadecafluorodecanoate
CAS: 307-79-9 | C11H3F19O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
307-79-9
Molecular Formula:
C11H3F19O2
Molecular Mass:
528.10 g/mol
Names and Synonyms:
Methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Nonadecafluorodecanoate
Decanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluoro-, methyl ester
Decanoic acid, nonadecafluoro-, methyl ester
Methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoate
Identifiers:
SMILES:
COC(=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)F
InChI:
InChI=1S/C11H3F19O2/c1-32-2(31)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)30/h1H3
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 | 528.10 g/mol | CAS Common Chemistry |
| 528.105 g/mol | RDKit | |
| 527.982965516 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)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/C11H3F19O2/c1-32-2(31)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)30/h1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QJFHNYDPNSFJMR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoate | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 5.804100000000002 | RDKit |
| Molar Refractivity | 57.646999999999984 | RDKit |
