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Molecule
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
Identifiers
CAS Registry Number
342573-75-5
SMILES
CCOS(=O)(=O)[O-].CCn1cc[n+](C)c1
InChI Key
VRFOKYHDLYBVAL-UHFFFAOYSA-M
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
Names and Synonyms
- 1-Ethyl-3-Methylimidazolium Ethylsulfate Synonym
- 1H-Imidazolium, 3-ethyl-1-methyl-, ethyl sulfate (1:1) Synonym
- 1H-Imidazolium, 1-ethyl-3-methyl-, ethyl sulfate Synonym
- 1-Ethyl-3-methylimidazolium ethylsulfate Synonym
- Ecoeng 212 Synonym
- Tego IL-IMES Synonym
- Ecoeng 121 Synonym
- E 0650 Synonym
- Tego IL EMIM-ES Synonym
- Basionics LQ 01 Synonym
- Emin ETOSO3 Synonym
- 1-Ethyl-3-methylimidazolium ethylsulfate(1-) Synonym
- LQ 01 Synonym
- [EMIM]ETSO4 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 236.29 g/mol | CAS Common Chemistry |
| 236.293 g/mol | RDKit | |
| 237.294 g/mol | chempirical lib | |
| Density | 1.21 g/cm³ | CAS Common Chemistry |
| 1.2075 g/cm3 @ 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 |
| 4 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 75.24000000000001 Ų | RDKit |
| 75.24 Ų | RDKit | |
| LogP | -0.1843999999999999 | RDKit |
| -0.1844 | RDKit | |
| Molar Refractivity | 52.60520000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| Exact Mass | 236.083077992 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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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MW = 236.29 g/mol; density = 1.210 g/mL. Edit any field — others recompute live.
