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Diethyl Pyrocarbonate
CAS: 1609-47-8 | C6H10O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1609-47-8
Molecular Formula:
C6H10O5
Molecular Weight:
162.14099999999996 g/mol
Names and Synonyms:
Diethyl Pyrocarbonate
Dekapex
DEPA
Diethyl dicarbonate
DEPC
Ue 5908
Piref
Diethyl pyrocarbonate
Diethyl oxydiformate
Baycovin
Pyrocarbonic acid diethyl ester
Dicarbonic acid, diethyl ester
Formic acid, oxydi-, diethyl ester
Dicarbonic acid, 1,3-diethyl ester
Identifiers:
SMILES:
CCOC(=O)OC(=O)OCC
InChI:
InChI=1S/C6H10O5/c1-3-9-5(7)11-6(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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 162.14 g/mol | Legacy Database |
| density | 1.13 g/cm³ | Legacy Database | |
| wikipedia_url | https://en.wikipedia.org/wiki/Diethyl_pyrocarbonate | Legacy Database | |
| cas-boiling-point | 93.5 °C | Legacy Database | |
| cas-canonical-smile | O=C(OC(=O)OCC)OCC | Legacy Database | |
| cas-density | 1.1300 g/cm3 @ Temp: 20 °C | Legacy Database | |
| cas-inchi | InChI=1S/C6H10O5/c1-3-9-5(7)11-6(8)10-4-2/h3-4H2,1-2H3 | Legacy Database | |
| cas-inchi-key | InChIKey=FFYPMLJYZAEMQB-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | <25 °C | Legacy Database | |
| cas-name | Diethyl dicarbonate | Legacy Database | |
| wikipedia-name | Diethyl pyrocarbonate | Legacy Database | |
| LogP | 1.316 | RDKit | |
| Molecular | Molecular Weight | 162.14099999999996 g/mol | RDKit |
| Exact | Exact Molecular Weight | 162.05282342 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 5 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 61.83 Ų | RDKit |
| Molar | Molar Refractivity | 35.129 | RDKit |
