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Molecule
Dihexyl Ether
CAS: 112-58-3 · C12H26O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 112-58-3
- Molecular Formula
- C12H26O
- Molecular Mass
- 186.34 g/mol
Identifiers
CAS Registry Number
112-58-3
SMILES
CCCCCCOCCCCCC
InChI Key
BPIUIOXAFBGMNB-UHFFFAOYSA-N
InChI
InChI=1S/C12H26O/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-12H2,1-2H3
Names and Synonyms
- Dihexyl Ether Common Name
- Hexane, 1,1′-oxybis- Synonym
- Hexyl ether Synonym
- 1,1′-Oxybis[hexane] Synonym
- Dihexyl ether Synonym
- Di-n-hexyl ether Synonym
- n-Hexyl ether Synonym
- Bis(1-hexyl) ether Synonym
- NSC 9286 Synonym
- 1-Hexoxyhexane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.34 g/mol | CAS Common Chemistry |
| 186.33899999999994 g/mol | RDKit | |
| 186.339 g/mol | RDKit | |
| Density | 0.79 g/cm³ | CAS Common Chemistry |
| 0.7936 g/cm3 @ 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 |
| 4.1636 | RDKit | |
| Molar Refractivity | 59.10300000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 186.198365452 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 186.34 g/mol; density = 0.790 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H26O.
