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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
Identifiers
CAS Registry Number
1609-47-8
SMILES
CCOC(=O)OC(=O)OCC
InChI Key
FFYPMLJYZAEMQB-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O5/c1-3-9-5(7)11-6(8)10-4-2/h3-4H2,1-2H3
Names and Synonyms
- Diethyl Pyrocarbonate Common Name
- Dicarbonic acid, 1,3-diethyl ester Synonym
- Formic acid, oxydi-, diethyl ester Synonym
- Dicarbonic acid, diethyl ester Synonym
- Pyrocarbonic acid diethyl ester Synonym
- Baycovin Synonym
- DEPC Synonym
- Diethyl dicarbonate Synonym
- Diethyl oxydiformate Synonym
- Diethyl pyrocarbonate Synonym
- Piref Synonym
- DEPA Synonym
- Dekapex Synonym
- Ue 5908 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.14 g/mol | CAS Common Chemistry |
| 162.14099999999996 g/mol | RDKit | |
| 162.141 g/mol | RDKit | |
| Density | 1.13 g/cm³ | CAS Common Chemistry |
| 1.1300 g/cm3 @ 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 162.05282342 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Related
Related molecules
Other compounds with formula C6H10O5.
