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12-Crown-4
CAS: 294-93-9 | C8H16O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
294-93-9
Molecular Formula:
C8H16O4
Molecular Mass:
176.21 g/mol
Names and Synonyms:
12-Crown-4
1,4,7,10-Tetraoxacyclododecane
Ethylene oxide cyclic tetramer
12-Crown-4
12-Crown-4-ether
12C4
Identifiers:
SMILES:
C1COCCOCCOCCO1
InChI:
InChI=1S/C8H16O4/c1-2-10-5-6-12-8-7-11-4-3-9-1/h1-8H2
Key Properties
Boiling Point
61-70 °C
CAS Common Chemistry
Melting Point
16 °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 | 176.21 g/mol | CAS Common Chemistry |
| 176.21199999999996 g/mol | RDKit | |
| 176.104858992 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/12-Crown-4 | CAS Common Chemistry |
| Boiling Point | 61-70 °C | CAS Common Chemistry |
| Canonical SMILES | O1CCOCCOCCOCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H16O4/c1-2-10-5-6-12-8-7-11-4-3-9-1/h1-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XQQZRZQVBFHBHL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 16 °C | CAS Common Chemistry |
| Name | 12-Crown-4 | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 36.92 Ų | RDKit |
| LogP | 0.06640000000000001 | RDKit |
| Molar Refractivity | 43.27600000000002 | RDKit |
