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Molecule
Benzo-15-Crown-5
CAS: 14098-44-3 · C14H20O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 14098-44-3
- Molecular Formula
- C14H20O5
- Molecular Mass
- 268.31 g/mol
Identifiers
CAS Registry Number
14098-44-3
SMILES
c1ccc2c(c1)OCCOCCOCCOCCO2
InChI Key
FNEPSTUXZLEUCK-UHFFFAOYSA-N
InChI
InChI=1S/C14H20O5/c1-2-4-14-13(3-1)18-11-9-16-7-5-15-6-8-17-10-12-19-14/h1-4H,5-12H2
Names and Synonyms
- Benzo-15-Crown-5 Common Name
- 2,5,8,11,14-Pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene Synonym
- 1,4,7,10,13-Benzopentaoxacyclopentadecin, 2,3,5,6,8,9,11,12-octahydro- Synonym
- 2,3,5,6,8,9,11,12-Octahydro-1,4,7,10,13-benzopentaoxacyclopentadecin Synonym
- Benzo-15-crown-5 Synonym
- Monobenzo-15-crown-5 Synonym
- 2,3-Benzo-15-crown-5 Synonym
- 2,3-Benzo-1,4,7,10,13-pentaoxacyclopentadecane Synonym
- Benzo15C5 Synonym
- NSC 175877 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 268.31 g/mol | CAS Common Chemistry |
| 268.3089999999999 g/mol | RDKit | |
| 268.309 g/mol | RDKit | |
| Density | 1.23 g/cm³ | CAS Common Chemistry |
| 1.230 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O1C=2C=CC=CC2OCCOCCOCCOCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H20O5/c1-2-4-14-13(3-1)18-11-9-16-7-5-15-6-8-17-10-12-19-14/h1-4H,5-12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FNEPSTUXZLEUCK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 78-80 °C | CAS Common Chemistry |
| Name | Benzo-15-crown-5 | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.150000000000006 Ų | RDKit |
| 46.15 Ų | RDKit | |
| LogP | 1.5075999999999996 | RDKit |
| 1.5076 | RDKit | |
| Molar Refractivity | 69.88900000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 268.13107374000003 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
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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 = 268.31 g/mol; density = 1.230 g/mL. Edit any field — others recompute live.
