Back to Search
Molecule
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
Identifiers
CAS Registry Number
143314-17-4
SMILES
CC(=O)[O-].CCn1cc[n+](C)c1
InChI Key
XIYUIMLQTKODPS-UHFFFAOYSA-M
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
Names and Synonyms
- 1-Ethyl-3-Methylimidazolium Acetate Systematic Name
- 1-Ethyl-3-methylimidazolium ethanoate Synonym
- 1H-Imidazolium, 3-ethyl-1-methyl-, acetate (1:1) Synonym
- 1H-Imidazolium, 1-ethyl-3-methyl-, acetate Synonym
- 1-Ethyl-3-methylimidazolium acetate Synonym
- 3-Ethyl-1-methylimidazolium acetate Synonym
- LM 1132 Synonym
- 1-Methyl-3-ethylimidazolium acetate Synonym
- Basionics BC 01 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.21 g/mol | CAS Common Chemistry |
| 170.21200000000002 g/mol | RDKit | |
| 170.212 g/mol | RDKit | |
| 171.22 g/mol | chempirical lib | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.059 g/cm3 @ 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 |
| 2 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 48.94 Ų | RDKit |
| 50.3 Ų | chempirical lib | |
| LogP | -0.9112999999999991 | RDKit |
| -0.9113 | RDKit | |
| Molar Refractivity | 41.963000000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 170.105527688 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
Convert
Quick conversion
MW = 170.21 g/mol; density = 1.060 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H14N2O2.
