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Molecule
1-Pentanol, 2,2,3,3,4,4,5,5-Octafluoro-, Phosphate (3:1)
CAS: 355-86-2 · C15H9F24O4P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 355-86-2
- Molecular Formula
- C15H9F24O4P
- Molecular Mass
- 740.16 g/mol
Identifiers
CAS Registry Number
355-86-2
SMILES
O=P(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChI Key
BSOLVVCARHZLMT-UHFFFAOYSA-N
InChI
InChI=1S/C15H9F24O4P/c16-4(17)10(28,29)13(34,35)7(22,23)1-41-44(40,42-2-8(24,25)14(36,37)11(30,31)5(18)19)43-3-9(26,27)15(38,39)12(32,33)6(20)21/h4-6H,1-3H2
Names and Synonyms
- 1-Pentanol, 2,2,3,3,4,4,5,5-Octafluoro-, Phosphate (3:1) Synonym
- 1-Pentanol, 2,2,3,3,4,4,5,5-octafluoro-, phosphate (3:1) Synonym
- Tris(2,2,3,3,4,4,5,5-octafluoropentyl) phosphate Synonym
- Tris(1,1,5-Trihydroperfluoropentyl) phosphate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 740.16 g/mol | CAS Common Chemistry |
| 740.1590000000002 g/mol | RDKit | |
| 740.159 g/mol | RDKit | |
| Density | 1.76 g/cm³ | CAS Common Chemistry |
| 1.7641 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 295-302 °C | CAS Common Chemistry |
| Canonical SMILES | O=P(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)OCC(F)(F)C(F)(F)C(F)(F)C(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C15H9F24O4P/c16-4(17)10(28,29)13(34,35)7(22,23)1-41-44(40,42-2-8(24,25)14(36,37)11(30,31)5(18)19)43-3-9(26,27)15(38,39)12(32,33)6(20)21/h4-6H,1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BSOLVVCARHZLMT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -45 °C | CAS Common Chemistry |
| Name | 1-Pentanol, 2,2,3,3,4,4,5,5-octafluoro-, phosphate (3:1) | CAS Common Chemistry |
| Heavy Atom Count | 44 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 18 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 44.760000000000005 Ų | RDKit |
| 44.76 Ų | RDKit | |
| LogP | 8.657300000000003 | RDKit |
| 8.6573 | RDKit | |
| Molar Refractivity | 87.99750000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 739.985522678 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 740.16 g/mol; density = 1.760 g/mL. Edit any field — others recompute live.
