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Diaza-18-Crown-6
CAS: 23978-55-4 | C12H26N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23978-55-4
Molecular Formula:
C12H26N2O4
Molecular Mass:
262.35 g/mol
Names and Synonyms:
Diaza-18-Crown-6
1,4,10,13-Tetraoxa-7,16-diazacyclooctadecane
1,7,10,16-Tetraoxa-4,13-diazacyclooctadecane
Kryptofix[2.2]
Kryptand[2.2]
Kryptofix 22
Cryptand 22
1,10-Diaza-4,7,13,16-tetraoxa-18-crown-6
1,10-Diaza-18-crown-6
1,10-Diaza-4,7,13,16-tetraoxacyclooctadecane
4,13-Diaza-18-crown-6
7,16-Diaza-1,4,10,13-tetraoxacyclooctadecane
2,2′-Kryptofix
Diaza crown ether 22
Crytand[2,2]
7,16-Diaza-18-crown-6
1,10-Diaza-18-crown ether
Cryptand(2.2)
Diaza-18-crown-6
NSC 339325
4,7,13,16-Tetraoxa-1,10-diazacyclooctadecane
4,13-Diaza-18-crown-6-ether
Identifiers:
SMILES:
C1COCCOCCNCCOCCOCCN1
InChI:
InChI=1S/C12H26N2O4/c1-5-15-9-10-17-7-3-14-4-8-18-12-11-16-6-2-13-1/h13-14H,1-12H2
Key Properties
Melting Point
141-144 °C @ Solvent: Ethanol
CAS Common Chemistry
Density
1.11 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 | 262.35 g/mol | CAS Common Chemistry |
| 262.3499999999999 g/mol | RDKit | |
| 262.189257312 g/mol | RDKit | |
| Density | 1.11 g/cm³ | CAS Common Chemistry |
| 1.11 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O1CCOCCNCCOCCOCCNCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H26N2O4/c1-5-15-9-10-17-7-3-14-4-8-18-12-11-16-6-2-13-1/h13-14H,1-12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NLMDJJTUQPXZFG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 141-144 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Diaza-18-crown-6 | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 60.980000000000004 Ų | RDKit |
| LogP | -0.7543999999999971 | RDKit |
| Molar Refractivity | 69.01540000000006 | RDKit |
