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Molecule
Dicyclohexano-18-Crown-6
CAS: 16069-36-6 · C20H36O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16069-36-6
- Molecular Formula
- C20H36O6
- Molecular Mass
- 372.50 g/mol
Identifiers
CAS Registry Number
16069-36-6
SMILES
C1CCC2OCCOCCOC3CCCCC3OCCOCCOC2C1
InChI Key
BBGKDYHZQOSNMU-UHFFFAOYSA-N
InChI
InChI=1S/C20H36O6/c1-2-6-18-17(5-1)23-13-9-21-11-15-25-19-7-3-4-8-20(19)26-16-12-22-10-14-24-18/h17-20H,1-16H2
Names and Synonyms
- Dicyclohexano-18-Crown-6 Synonym
- Dibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecin, eicosahydro- Synonym
- Eicosahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecin Synonym
- Dicyclohexyl-18-crown-6 Synonym
- Perhydrodibenzo-18-crown-6 Synonym
- DCH18C6 Synonym
- 2,5,8,15,18,21-Hexaoxatricyclo[20.4.0.09,14]hexacosane Synonym
- 2,3,11,12-Dicyclohexano-1,4,7-10,13,16-hexaoxacyclooctadecane Synonym
- DCH-18-crown-6 Synonym
- Dicyclohexano-18-crown-6 Synonym
- cis-Dicyclohexano-18-crown-6 Synonym
- NSC 252171 Synonym
- SuperLig 332 Synonym
- Dicyclohexano-18-crown-6-ether Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 372.50 g/mol | CAS Common Chemistry |
| 372.50200000000024 g/mol | RDKit | |
| 372.502 g/mol | RDKit | |
| Canonical SMILES | O1CCOC2CCCCC2OCCOCCOC3CCCCC3OCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C20H36O6/c1-2-6-18-17(5-1)23-13-9-21-11-15-25-19-7-3-4-8-20(19)26-16-12-22-10-14-24-18/h17-20H,1-16H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BBGKDYHZQOSNMU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 68.5-95 °C | CAS Common Chemistry |
| Name | Dicyclohexano-18-crown-6 | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 55.38000000000001 Ų | RDKit |
| 55.38 Ų | RDKit | |
| LogP | 2.7220000000000004 | RDKit |
| 2.722 | RDKit | |
| Molar Refractivity | 97.53400000000008 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 372.25118887199994 g/mol | RDKit |
| Boiling Point | 342 °C @ 755 Torr | CAS Common Chemistry |
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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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.
External Resources
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MW = 372.50 g/mol. Edit any field — others recompute live.
