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1-Ethyl-3-Methylimidazolium Ethylsulfate
CAS: 342573-75-5 | C8H16N2O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
342573-75-5
Molecular Formula:
C8H16N2O4S
Molecular Mass:
236.29 g/mol
Names and Synonyms:
1-Ethyl-3-Methylimidazolium Ethylsulfate
1H-Imidazolium, 3-ethyl-1-methyl-, ethyl sulfate (1:1)
1H-Imidazolium, 1-ethyl-3-methyl-, ethyl sulfate
1-Ethyl-3-methylimidazolium ethylsulfate
Ecoeng 212
Tego IL-IMES
Ecoeng 121
E 0650
Tego IL EMIM-ES
Basionics LQ 01
Emin ETOSO3
1-Ethyl-3-methylimidazolium ethylsulfate(1-)
LQ 01
[EMIM]ETSO4
Identifiers:
SMILES:
CCOS(=O)(=O)[O-].CCn1cc[n+](C)c1
InChI:
InChI=1S/C6H11N2.C2H6O4S/c1-3-8-5-4-7(2)6-8;1-2-6-7(3,4)5/h4-6H,3H2,1-2H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
Key Properties
Melting Point
-65 °C
CAS Common Chemistry
Density
1.21 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 | 236.29 g/mol | CAS Common Chemistry |
| 236.293 g/mol | RDKit | |
| 236.083077992 g/mol | RDKit | |
| Density | 1.21 g/cm³ | CAS Common Chemistry |
| 1.2075 g/cm3 @ Temp: 79.15 °C | CAS Common Chemistry | |
| Canonical SMILES | O=S(=O)([O-])OCC.C1=C[N+](=CN1C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C6H11N2.C2H6O4S/c1-3-8-5-4-7(2)6-8;1-2-6-7(3,4)5/h4-6H,3H2,1-2H3;2H2,1H3,(H,3,4,5)/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=VRFOKYHDLYBVAL-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | -65 °C | CAS Common Chemistry |
| Name | 1-Ethyl-3-methylimidazolium ethylsulfate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 75.24000000000001 Ų | RDKit |
| LogP | -0.1843999999999999 | RDKit |
| Molar Refractivity | 52.60520000000004 | RDKit |
