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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
Names and Synonyms:
Benzo-18-Crown-6
1,4,7,10,13,16-Benzohexaoxacyclooctadecin, 2,3,5,6,8,9,11,12,14,15-decahydro-
2,3,5,6,8,9,11,12,14,15-Decahydro-1,4,7,10,13,16-benzohexaoxacyclooctadecin
2,3-Benzo-1,4,7,10,13,16-hexaoxacyclooctadeca-2-ene
Benzo-18-crown-6
2,3-Benzo-18-crown-6
Monobenzo-18-crown-6
Benzo18C6
18-Benzo-6-crown ether
2,5,8,11,14,17-Hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene
Identifiers:
SMILES:
c1ccc2c(c1)OCCOCCOCCOCCOCCO2
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
Key Properties
Melting Point
43-44 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 312.36 g/mol | CAS Common Chemistry |
| 312.362 g/mol | RDKit | |
| 312.157288488 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 |
| LogP | 1.5241999999999996 | RDKit |
| Molar Refractivity | 80.70800000000006 | RDKit |
