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Molecule
9-[(4,4,5,5,5-Pentafluoropentyl)Thio]-1-Nonanol
CAS: 511545-94-1 · C14H25F5OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 511545-94-1
- Molecular Formula
- C14H25F5OS
- Molecular Mass
- 336.41 g/mol
Identifiers
CAS Registry Number
511545-94-1
SMILES
OCCCCCCCCCSCCCC(F)(F)C(F)(F)F
InChI Key
AZSKACXKBRDCBY-UHFFFAOYSA-N
InChI
InChI=1S/C14H25F5OS/c15-13(16,14(17,18)19)9-8-12-21-11-7-5-3-1-2-4-6-10-20/h20H,1-12H2
Names and Synonyms
- 9-[(4,4,5,5,5-Pentafluoropentyl)Thio]-1-Nonanol Systematic Name
- 1-Nonanol, 9-[(4,4,5,5,5-pentafluoropentyl)thio]- Synonym
- 9-[(4,4,5,5,5-Pentafluoropentyl)thio]-1-nonanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 336.41 g/mol | CAS Common Chemistry |
| 336.40999999999997 g/mol | RDKit | |
| 336.403 g/mol | chempirical lib | |
| Canonical SMILES | FC(F)(F)C(F)(F)CCCSCCCCCCCCCO | CAS Common Chemistry |
| InChI | InChI=1S/C14H25F5OS/c15-13(16,14(17,18)19)9-8-12-21-11-7-5-3-1-2-4-6-10-20/h20H,1-12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=AZSKACXKBRDCBY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 40-42 °C | CAS Common Chemistry |
| Name | 9-[(4,4,5,5,5-Pentafluoropentyl)thio]-1-nonanol | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 5.420400000000005 | RDKit |
| 5.4204 | RDKit | |
| Molar Refractivity | 76.96580000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 336.15462752 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 = 336.41 g/mol. Edit any field — others recompute live.
