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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 Weight:
154.18699999999998 g/mol
Names and Synonyms:
Diethyl Sulfate
NSC 56380
DES
Ethyl sulfate
Diethyl sulfate
Diethyl sulphate
Ethyl sulfate (Et2SO4)
Sulfuric acid, diethyl ester
Identifiers:
SMILES:
CCOS(=O)(=O)OCC
InChI:
InChI=1S/C4H10O4S/c1-3-7-9(5,6)8-4-2/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 | 154.19 g/mol | Legacy Database |
| density | 1.17 g/cm³ | Legacy Database | |
| wikipedia_url | https://en.wikipedia.org/wiki/Diethyl_sulfate | Legacy Database | |
| cas-boiling-point | 208 °C | Legacy Database | |
| cas-canonical-smile | O=S(=O)(OCC)OCC | Legacy Database | |
| cas-density | 1.172 g/cm3 @ Temp: 25 °C | Legacy Database | |
| cas-inchi | InChI=1S/C4H10O4S/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3 | Legacy Database | |
| cas-inchi-key | InChIKey=DENRZWYUOJLTMF-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | -25 °C | Legacy Database | |
| cas-name | Diethyl sulfate | Legacy Database | |
| wikipedia-name | Diethyl sulfate | Legacy Database | |
| LogP | 0.30420000000000014 | RDKit | |
| Molecular | Molecular Weight | 154.18699999999998 g/mol | RDKit |
| Exact | Exact Molecular Weight | 154.0299798 g/mol | RDKit |
| Heavy | Heavy Atom Count | 9 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 4 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| Molar | Molar Refractivity | 32.17179999999999 | RDKit |
