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Molecule
Benzo-18-Crown-6
CAS: 14098-24-9 · C16H24O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 14098-24-9
- Molecular Formula
- C16H24O6
- Molecular Mass
- 312.36 g/mol
Identifiers
CAS Registry Number
14098-24-9
SMILES
c1ccc2c(c1)OCCOCCOCCOCCOCCO2
InChI Key
DSFHXKRFDFROER-UHFFFAOYSA-N
InChI
InChI=1S/C16H24O6/c1-2-4-16-15(3-1)21-13-11-19-9-7-17-5-6-18-8-10-20-12-14-22-16/h1-4H,5-14H2
Names and Synonyms
- Benzo-18-Crown-6 Common Name
- 1,4,7,10,13,16-Benzohexaoxacyclooctadecin, 2,3,5,6,8,9,11,12,14,15-decahydro- Synonym
- 2,3,5,6,8,9,11,12,14,15-Decahydro-1,4,7,10,13,16-benzohexaoxacyclooctadecin Synonym
- 2,3-Benzo-1,4,7,10,13,16-hexaoxacyclooctadeca-2-ene Synonym
- Benzo-18-crown-6 Synonym
- 2,3-Benzo-18-crown-6 Synonym
- Monobenzo-18-crown-6 Synonym
- Benzo18C6 Synonym
- 18-Benzo-6-crown ether Synonym
- 2,5,8,11,14,17-Hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 312.36 g/mol | CAS Common Chemistry |
| 312.362 g/mol | RDKit | |
| Canonical SMILES | O1C=2C=CC=CC2OCCOCCOCCOCCOCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H24O6/c1-2-4-16-15(3-1)21-13-11-19-9-7-17-5-6-18-8-10-20-12-14-22-16/h1-4H,5-14H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DSFHXKRFDFROER-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 43-44 °C | CAS Common Chemistry |
| Name | Benzo-18-crown-6 | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.38000000000001 Ų | RDKit |
| 55.38 Ų | RDKit | |
| LogP | 1.5241999999999996 | RDKit |
| 1.5242 | RDKit | |
| Molar Refractivity | 80.70800000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 312.157288488 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
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MW = 312.36 g/mol. Edit any field — others recompute live.
