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1,4,10-Trioxa-7,13-Diazacyclopentadecane
CAS: 31249-95-3 | C10H22N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
31249-95-3
Molecular Formula:
C10H22N2O3
Molecular Mass:
218.30 g/mol
Names and Synonyms:
1,4,10-Trioxa-7,13-Diazacyclopentadecane
1,4,10-Trioxa-7,13-diazacyclopentadecane
Kryptofix 21
4,7,13-Trioxa-1,10-diazacyclopentadecane
1,7-Diaza-4,10,13-trioxacyclopentadecane
1,7-Diaza-15-crown-5
Diaza crown ether 21
Cryptand 21
4,10-Diaza-15-crown-5
7,13-Diaza-15-crown-5
NSC 339327
Identifiers:
SMILES:
C1COCCNCCOCCOCCN1
InChI:
InChI=1S/C10H22N2O3/c1-5-13-6-2-12-4-8-15-10-9-14-7-3-11-1/h11-12H,1-10H2
Key Properties
Boiling Point
80-85 °C @ Press: 0.015 Torr
CAS Common Chemistry
Melting Point
89-91 °C @ Solvent: Ligroine
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 | 218.30 g/mol | CAS Common Chemistry |
| 218.29699999999997 g/mol | RDKit | |
| 218.163042564 g/mol | RDKit | |
| Boiling Point | 80-85 °C @ Press: 0.015 Torr | CAS Common Chemistry |
| Canonical SMILES | O1CCOCCNCCOCCNCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H22N2O3/c1-5-13-6-2-12-4-8-15-10-9-14-7-3-11-1/h11-12H,1-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=STHIZMRUXPMSCW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 89-91 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 1,4,10-Trioxa-7,13-diazacyclopentadecane | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 51.75 Ų | RDKit |
| LogP | -0.7709999999999984 | RDKit |
| Molar Refractivity | 58.19640000000005 | RDKit |
