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Molecule
Methyl Perfluorotetradecanoate
CAS: 203302-99-2 · C15H3F27O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 203302-99-2
- Molecular Formula
- C15H3F27O2
- Molecular Mass
- 728.13 g/mol
Identifiers
CAS Registry Number
203302-99-2
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)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI Key
DRRCLKOIEBNFIE-UHFFFAOYSA-N
InChI
InChI=1S/C15H3F27O2/c1-44-2(43)3(16,17)4(18,19)5(20,21)6(22,23)7(24,25)8(26,27)9(28,29)10(30,31)11(32,33)12(34,35)13(36,37)14(38,39)15(40,41)42/h1H3
Names and Synonyms
- Methyl Perfluorotetradecanoate Synonym
- Tetradecanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptacosafluoro-, methyl ester Synonym
- Tetradecanoic acid, heptacosafluoro-, methyl ester Synonym
- Methyl Perfluorotetradecanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 728.13 g/mol | CAS Common Chemistry |
| 728.1330000000003 g/mol | RDKit | |
| 728.133 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)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C15H3F27O2/c1-44-2(43)3(16,17)4(18,19)5(20,21)6(22,23)7(24,25)8(26,27)9(28,29)10(30,31)11(32,33)12(34,35)13(36,37)14(38,39)15(40,41)42/h1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DRRCLKOIEBNFIE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl Perfluorotetradecanoate | CAS Common Chemistry |
| Heavy Atom Count | 44 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 8.345300000000003 | RDKit |
| 8.3453 | RDKit | |
| Molar Refractivity | 77.43499999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9333 | RDKit |
| 0.93 | chempirical lib | |
| Exact Mass | 727.970191276 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.
External Resources
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MW = 728.13 g/mol. Edit any field — others recompute live.
