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Diethyl Sulfate
CAS: 64-67-5 | C4H10O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
64-67-5
Molecular Formula:
C4H10O4S
Molecular Mass:
154.19 g/mol
Names and Synonyms:
Diethyl Sulfate
Sulfuric acid, diethyl ester
Ethyl sulfate (Et2SO4)
Diethyl sulphate
Diethyl sulfate
Ethyl sulfate
DES
NSC 56380
Identifiers:
SMILES:
CCOS(=O)(=O)OCC
InChI:
InChI=1S/C4H10O4S/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3
Key Properties
Boiling Point
208 °C
CAS Common Chemistry
Melting Point
-25 °C
CAS Common Chemistry
Density
1.17 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 | 154.19 g/mol | CAS Common Chemistry |
| 154.18699999999998 g/mol | RDKit | |
| 154.0299798 g/mol | RDKit | |
| Density | 1.17 g/cm³ | CAS Common Chemistry |
| 1.172 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Diethyl_sulfate | CAS Common Chemistry |
| Boiling Point | 208 °C | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(OCC)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C4H10O4S/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DENRZWYUOJLTMF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -25 °C | CAS Common Chemistry |
| Name | Diethyl sulfate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| LogP | 0.30420000000000014 | RDKit |
| Molar Refractivity | 32.17179999999999 | RDKit |
