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Dihexyl Ether
CAS: 112-58-3 | C12H26O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
112-58-3
Molecular Formula:
C12H26O
Molecular Mass:
186.34 g/mol
Names and Synonyms:
Dihexyl Ether
Hexane, 1,1′-oxybis-
Hexyl ether
1,1′-Oxybis[hexane]
Dihexyl ether
Di-n-hexyl ether
n-Hexyl ether
Bis(1-hexyl) ether
NSC 9286
1-Hexoxyhexane
Identifiers:
SMILES:
CCCCCCOCCCCCC
InChI:
InChI=1S/C12H26O/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-12H2,1-2H3
Key Properties
Boiling Point
223 °C
CAS Common Chemistry
Density
0.79 g/cm³
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 | 186.34 g/mol | CAS Common Chemistry |
| 186.33899999999994 g/mol | RDKit | |
| 186.198365452 g/mol | RDKit | |
| Density | 0.79 g/cm³ | CAS Common Chemistry |
| 0.7936 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 223 °C | CAS Common Chemistry |
| Canonical SMILES | O(CCCCCC)CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H26O/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-12H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BPIUIOXAFBGMNB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dihexyl ether | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 4.163600000000003 | RDKit |
| Molar Refractivity | 59.10300000000006 | RDKit |
