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Molecule
Methyl Perfluorooctanoate
CAS: 376-27-2 · C9H3F15O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 376-27-2
- Molecular Formula
- C9H3F15O2
- Molecular Mass
- 428.09 g/mol
Identifiers
CAS Registry Number
376-27-2
SMILES
COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI Key
XOCNYZFAMHDXJK-UHFFFAOYSA-N
InChI
InChI=1S/C9H3F15O2/c1-26-2(25)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)24/h1H3
Names and Synonyms
- Methyl Perfluorooctanoate Common Name
- Octanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-, methyl ester Synonym
- Octanoic acid, pentadecafluoro-, methyl ester Synonym
- Methyl perfluorooctanoate Synonym
- Methyl pentadecafluorooctanoate Synonym
- Perfluorooctanoic acid methyl ester Synonym
- P 1453 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 428.09 g/mol | CAS Common Chemistry |
| 428.09099999999995 g/mol | RDKit | |
| 428.091 g/mol | RDKit | |
| Boiling Point | 158 °C | CAS Common Chemistry |
| 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)F | CAS Common Chemistry |
| InChI | InChI=1S/C9H3F15O2/c1-26-2(25)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)24/h1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XOCNYZFAMHDXJK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl perfluorooctanoate | CAS Common Chemistry |
| Heavy Atom Count | 26 | 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 | 4.533500000000001 | RDKit |
| 4.5335 | RDKit | |
| Molar Refractivity | 47.75299999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 427.98935263600004 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 = 428.09 g/mol. Edit any field — others recompute live.
