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Aza-18-Crown-6
CAS: 33941-15-0 | C12H25NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
33941-15-0
Molecular Formula:
C12H25NO5
Molecular Mass:
263.33 g/mol
Names and Synonyms:
Aza-18-Crown-6
1,4,7,10,13-Pentaoxa-16-azacyclooctadecane
1-Aza-4,7,10,13,16-pentaoxacyclooctadecane
Monoaza-18-crown-6
1-Aza-18-crown-6
Aza-18-crown-6
1-Aza-18-crown-6-ether
Identifiers:
SMILES:
C1COCCOCCOCCOCCOCCN1
InChI:
InChI=1S/C12H25NO5/c1-3-14-5-7-16-9-11-18-12-10-17-8-6-15-4-2-13-1/h13H,1-12H2
Key Properties
Boiling Point
95-99 °C @ Press: 0.02 Torr
CAS Common Chemistry
Melting Point
48 °C
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 | 263.33 g/mol | CAS Common Chemistry |
| 263.3339999999999 g/mol | RDKit | |
| 263.17327290000003 g/mol | RDKit | |
| Boiling Point | 95-99 °C @ Press: 0.02 Torr | CAS Common Chemistry |
| Canonical SMILES | O1CCOCCOCCNCCOCCOCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H25NO5/c1-3-14-5-7-16-9-11-18-12-10-17-8-6-15-4-2-13-1/h13H,1-12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NBXKUSNBCPPKRA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 48 °C | CAS Common Chemistry |
| Name | Aza-18-crown-6 | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 58.18000000000001 Ų | RDKit |
| LogP | -0.3273999999999972 | RDKit |
| Molar Refractivity | 66.96470000000005 | RDKit |
