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Diethyl Peroxydicarbonate
CAS: 14666-78-5 | C6H10O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14666-78-5
Molecular Formula:
C6H10O6
Molecular Mass:
178.14 g/mol
Names and Synonyms:
Diethyl Peroxydicarbonate
Peroxydicarbonic acid, diethyl ester
Diethyl peroxydicarbonate
Diethyl peroxydiformate
Ethyl peroxycarbonate
Identifiers:
SMILES:
CCOC(=O)OOC(=O)OCC
InChI:
InChI=1S/C6H10O6/c1-3-9-5(7)11-12-6(8)10-4-2/h3-4H2,1-2H3
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 | 178.14 g/mol | CAS Common Chemistry |
| 178.13999999999996 g/mol | RDKit | |
| 178.04773804 g/mol | RDKit | |
| Canonical SMILES | O=C(OOC(=O)OCC)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O6/c1-3-9-5(7)11-12-6(8)10-4-2/h3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CWINGZLCRSDKCL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diethyl peroxydicarbonate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 71.06 Ų | RDKit |
| LogP | 1.2476 | RDKit |
| Molar Refractivity | 36.214 | RDKit |
