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1-Ethyl-3-Methylimidazolium Acetate
CAS: 143314-17-4 | C8H14N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
143314-17-4
Molecular Formula:
C8H14N2O2
Molecular Mass:
170.21 g/mol
Names and Synonyms:
1-Ethyl-3-Methylimidazolium Acetate
1-Ethyl-3-methylimidazolium ethanoate
1H-Imidazolium, 3-ethyl-1-methyl-, acetate (1:1)
1H-Imidazolium, 1-ethyl-3-methyl-, acetate
1-Ethyl-3-methylimidazolium acetate
3-Ethyl-1-methylimidazolium acetate
LM 1132
1-Methyl-3-ethylimidazolium acetate
Basionics BC 01
Identifiers:
SMILES:
CC(=O)[O-].CCn1cc[n+](C)c1
InChI:
InChI=1S/C6H11N2.C2H4O2/c1-3-8-5-4-7(2)6-8;1-2(3)4/h4-6H,3H2,1-2H3;1H3,(H,3,4)/q+1;/p-1
Key Properties
Melting Point
<-20 °C
CAS Common Chemistry
Density
1.06 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 | 170.21 g/mol | CAS Common Chemistry |
| 170.21200000000002 g/mol | RDKit | |
| 170.105527688 g/mol | RDKit | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.059 g/cm3 @ Temp: 100.00 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C([O-])C.C1=C[N+](=CN1C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C6H11N2.C2H4O2/c1-3-8-5-4-7(2)6-8;1-2(3)4/h4-6H,3H2,1-2H3;1H3,(H,3,4)/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=XIYUIMLQTKODPS-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | <-20 °C | CAS Common Chemistry |
| Name | 1-Ethyl-3-methylimidazolium acetate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 48.94 Ų | RDKit |
| LogP | -0.9112999999999991 | RDKit |
| Molar Refractivity | 41.963000000000015 | RDKit |
