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Molecule
Dibenzo-24-Crown-8
CAS: 14174-09-5 · C24H32O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 14174-09-5
- Molecular Formula
- C24H32O8
- Molecular Mass
- 448.51 g/mol
Identifiers
CAS Registry Number
14174-09-5
SMILES
c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
InChI Key
UNTITLLXXOKDTB-UHFFFAOYSA-N
InChI
InChI=1S/C24H32O8/c1-2-6-22-21(5-1)29-17-13-25-9-10-27-15-19-31-23-7-3-4-8-24(23)32-20-16-28-12-11-26-14-18-30-22/h1-8H,9-20H2
Names and Synonyms
- Dibenzo-24-Crown-8 Synonym
- Dibenz[b,n][1,4,7,10,13,16,19,22]octaoxacyclotetracosin, 6,7,9,10,12,13,20,21,23,24,26,27-dodecahydro- Synonym
- 6,7,9,10,12,13,20,21,23,24,26,27-Dodecahydrodibenz[b,n][1,4,7,10,13,16,19,22]octaoxacyclotetracosin Synonym
- Dibenzo-24-crown-8 Synonym
- Dibenzo24C8 Synonym
- NSC 244972 Synonym
- Dibenzo-24-crown-8 ether Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 448.51 g/mol | CAS Common Chemistry |
| 448.5120000000003 g/mol | RDKit | |
| 448.512 g/mol | RDKit | |
| Canonical SMILES | O1C=2C=CC=CC2OCCOCCOCCOC=3C=CC=CC3OCCOCCOCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C24H32O8/c1-2-6-22-21(5-1)29-17-13-25-9-10-27-15-19-31-23-7-3-4-8-24(23)32-20-16-28-12-11-26-14-18-30-22/h1-8H,9-20H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UNTITLLXXOKDTB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 103-105 °C | CAS Common Chemistry |
| Name | Dibenzo-24-crown-8 | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 73.84000000000002 Ų | RDKit |
| 73.84 Ų | RDKit | |
| LogP | 2.982000000000001 | RDKit |
| 2.982 | RDKit | |
| Molar Refractivity | 118.14000000000007 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 448.2097179839999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
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MW = 448.51 g/mol. Edit any field — others recompute live.
