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9-[(4,4,5,5,5-Pentafluoropentyl)Thio]-1-Nonanol
CAS: 511545-94-1 | C14H25F5OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
511545-94-1
Molecular Formula:
C14H25F5OS
Molecular Mass:
336.41 g/mol
Names and Synonyms:
9-[(4,4,5,5,5-Pentafluoropentyl)Thio]-1-Nonanol
1-Nonanol, 9-[(4,4,5,5,5-pentafluoropentyl)thio]-
9-[(4,4,5,5,5-Pentafluoropentyl)thio]-1-nonanol
Identifiers:
SMILES:
OCCCCCCCCCSCCCC(F)(F)C(F)(F)F
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
Key Properties
Melting Point
40-42 °C
CAS Common Chemistry
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 | 336.41 g/mol | CAS Common Chemistry |
| 336.40999999999997 g/mol | RDKit | |
| 336.15462752 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 76.96580000000004 | RDKit |
