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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 Mass:
162.14 g/mol
Names and Synonyms:
Diethyl Pyrocarbonate
Dicarbonic acid, 1,3-diethyl ester
Formic acid, oxydi-, diethyl ester
Dicarbonic acid, diethyl ester
Pyrocarbonic acid diethyl ester
Baycovin
DEPC
Diethyl dicarbonate
Diethyl oxydiformate
Diethyl pyrocarbonate
Piref
DEPA
Dekapex
Ue 5908
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
Key Properties
Boiling Point
93.5 °C
CAS Common Chemistry
Melting Point
<25 °C
CAS Common Chemistry
Density
1.13 g/cm³
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 | 162.14 g/mol | CAS Common Chemistry |
| 162.14099999999996 g/mol | RDKit | |
| 162.05282342 g/mol | RDKit | |
| Density | 1.13 g/cm³ | CAS Common Chemistry |
| 1.1300 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Diethyl_pyrocarbonate | CAS Common Chemistry |
| Boiling Point | 93.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(=O)OCC)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O5/c1-3-9-5(7)11-6(8)10-4-2/h3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FFYPMLJYZAEMQB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Diethyl dicarbonate | CAS Common Chemistry |
| Diethyl pyrocarbonate | CAS Common Chemistry | |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 61.83 Ų | RDKit |
| LogP | 1.316 | RDKit |
| Molar Refractivity | 35.129 | RDKit |
