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Molecule
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
Identifiers
CAS Registry Number
33941-15-0
SMILES
C1COCCOCCOCCOCCOCCN1
InChI Key
NBXKUSNBCPPKRA-UHFFFAOYSA-N
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
Names and Synonyms
- Aza-18-Crown-6 Synonym
- 1,4,7,10,13-Pentaoxa-16-azacyclooctadecane Synonym
- 1-Aza-4,7,10,13,16-pentaoxacyclooctadecane Synonym
- Monoaza-18-crown-6 Synonym
- 1-Aza-18-crown-6 Synonym
- Aza-18-crown-6 Synonym
- 1-Aza-18-crown-6-ether Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 263.33 g/mol | CAS Common Chemistry |
| 263.3339999999999 g/mol | RDKit | |
| 263.334 g/mol | RDKit | |
| 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 |
| 58.18 Ų | RDKit | |
| LogP | -0.3273999999999972 | RDKit |
| -0.3274 | RDKit | |
| Molar Refractivity | 66.96470000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 263.17327290000003 g/mol | RDKit |
| Boiling Point | 95-99 °C @ 0.02 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 263.33 g/mol. Edit any field — others recompute live.
