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Molecule
18-Crown-6
CAS: 17455-13-9 · C12H24O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 17455-13-9
- Molecular Formula
- C12H24O6
- Molecular Mass
- 264.32 g/mol
Identifiers
CAS Registry Number
17455-13-9
SMILES
C1COCCOCCOCCOCCOCCO1
InChI Key
XEZNGIUYQVAUSS-UHFFFAOYSA-N
InChI
InChI=1S/C12H24O6/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1/h1-12H2
Names and Synonyms
- 18-Crown-6 Synonym
- 1,4,7,10,13,16-Hexaoxacyclooctadecane Synonym
- 18-Crown-6 ether Synonym
- Ethylene oxide cyclic hexamer Synonym
- 18-Crown-6 Synonym
- 18C6 Synonym
- 18-Crown ether-6 Synonym
- NSC 159836 Synonym
- Coronand 18C6 Synonym
- Crown Ether O 18 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 264.32 g/mol | CAS Common Chemistry |
| 264.3179999999999 g/mol | RDKit | |
| 264.318 g/mol | RDKit | |
| Density | 1.24 g/cm³ | CAS Common Chemistry |
| 1.237 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/18-Crown-6 | CAS Common Chemistry |
| Canonical SMILES | O1CCOCCOCCOCCOCCOCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H24O6/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1/h1-12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XEZNGIUYQVAUSS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 39 °C | CAS Common Chemistry |
| Name | 18-Crown-6 | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 55.38000000000001 Ų | RDKit |
| 55.38 Ų | RDKit | |
| LogP | 0.09960000000000102 | RDKit |
| 0.0996 | RDKit | |
| Molar Refractivity | 64.91400000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 264.157288488 g/mol | RDKit |
| Boiling Point | 264 °C @ 33 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| 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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Quick conversion
MW = 264.32 g/mol; density = 1.240 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H24O6.
