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Molecule
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
Identifiers
CAS Registry Number
64-67-5
SMILES
CCOS(=O)(=O)OCC
InChI Key
DENRZWYUOJLTMF-UHFFFAOYSA-N
InChI
InChI=1S/C4H10O4S/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3
Names and Synonyms
- Diethyl Sulfate Common Name
- Sulfuric acid, diethyl ester Synonym
- Ethyl sulfate (Et2SO4) Synonym
- Diethyl sulphate Synonym
- Diethyl sulfate Synonym
- Ethyl sulfate Synonym
- DES Synonym
- NSC 56380 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.19 g/mol | CAS Common Chemistry |
| 154.18699999999998 g/mol | RDKit | |
| 154.187 g/mol | RDKit | |
| 154.18 g/mol | chempirical lib | |
| Density | 1.17 g/cm³ | CAS Common Chemistry |
| 1.172 g/cm3 @ 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 |
| 52.6 Ų | RDKit | |
| LogP | 0.30420000000000014 | RDKit |
| 0.3042 | RDKit | |
| Molar Refractivity | 32.17179999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 154.0299798 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
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Quick conversion
MW = 154.19 g/mol; density = 1.170 g/mL. Edit any field — others recompute live.
