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Dibenzo-18-Crown-6
CAS: 14187-32-7 | C20H24O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14187-32-7
Molecular Formula:
C20H24O6
Molecular Mass:
360.41 g/mol
Names and Synonyms:
Dibenzo-18-Crown-6
Dibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecin, 6,7,9,10,17,18,20,21-octahydro-
6,7,9,10,17,18,20,21-Octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecin
Crown 18
Dibenzo-18-crown-6
Dibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecane
2,3:11,12-Dibenzo-1,4,7,10,13,16-hexaoxacyclooctadecane
NSC 147771
Tin(II) ionophore I
Identifiers:
SMILES:
c1ccc2c(c1)OCCOCCOc1ccccc1OCCOCCO2
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
Key Properties
Melting Point
162-164 °C
CAS Common Chemistry
Density
1.40 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 | 360.41 g/mol | CAS Common Chemistry |
| 360.40600000000023 g/mol | RDKit | |
| 360.15728848799995 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 |
| LogP | 2.948800000000001 | RDKit |
| Molar Refractivity | 96.50200000000007 | RDKit |
