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Molecule
Dibenzo-18-Crown-6
CAS: 14187-32-7 · C20H24O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14187-32-7
- Molecular Formula
- C20H24O6
- Molecular Mass
- 360.41 g/mol
Identifiers
CAS Registry Number
14187-32-7
SMILES
c1ccc2c(c1)OCCOCCOc1ccccc1OCCOCCO2
InChI Key
YSSSPARMOAYJTE-UHFFFAOYSA-N
InChI
InChI=1S/C20H24O6/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/h1-8H,9-16H2
Names and Synonyms
- Dibenzo-18-Crown-6 Common Name
- Dibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecin, 6,7,9,10,17,18,20,21-octahydro- Synonym
- 6,7,9,10,17,18,20,21-Octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecin Synonym
- Crown 18 Synonym
- Dibenzo-18-crown-6 Synonym
- Dibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecane Synonym
- 2,3:11,12-Dibenzo-1,4,7,10,13,16-hexaoxacyclooctadecane Synonym
- NSC 147771 Synonym
- Tin(II) ionophore I Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 360.41 g/mol | CAS Common Chemistry |
| 360.40600000000023 g/mol | RDKit | |
| 360.406 g/mol | RDKit | |
| Density | 1.40 g/cm³ | CAS Common Chemistry |
| 1.400 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dibenzo-18-crown-6 | CAS Common Chemistry |
| Canonical SMILES | O1C=2C=CC=CC2OCCOCCOC=3C=CC=CC3OCCOCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C20H24O6/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/h1-8H,9-16H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YSSSPARMOAYJTE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 162-164 °C | CAS Common Chemistry |
| Name | Dibenzo-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 | 2 | RDKit |
| Topological Polar Surface Area | 55.38000000000001 Ų | RDKit |
| 55.38 Ų | RDKit | |
| LogP | 2.948800000000001 | RDKit |
| 2.9488 | RDKit | |
| Molar Refractivity | 96.50200000000007 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 360.15728848799995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 360.41 g/mol; density = 1.400 g/mL. Edit any field — others recompute live.
