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Molecule
1-Butyl-3-Methylimidazolium Chloride
CAS: 79917-90-1 · C8H15ClN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 79917-90-1
- Molecular Formula
- C8H15ClN2
- Molecular Mass
- 174.67 g/mol
Identifiers
CAS Registry Number
79917-90-1
SMILES
CCCCn1cc[n+](C)c1.[Cl-]
InChI Key
FHDQNOXQSTVAIC-UHFFFAOYSA-M
InChI
InChI=1S/C8H15N2.ClH/c1-3-4-5-10-7-6-9(2)8-10;/h6-8H,3-5H2,1-2H3;1H/q+1;/p-1
Names and Synonyms
- 1-Butyl-3-Methylimidazolium Chloride Systematic Name
- 1H-Imidazolium, 3-butyl-1-methyl-, chloride (1:1) Synonym
- 1H-Imidazolium, 1-butyl-3-methyl-, chloride Synonym
- 1-Methyl-3-butylimidazolium chloride Synonym
- 3-Butyl-1-methylimidazolium chloride Synonym
- 1-Butyl-3-methylimidazolium chloride Synonym
- 1-n-Butyl-3-methylimidazolium chloride Synonym
- 1-Butyl-3-methyl-1H-imidazolium chloride Synonym
- [BMIM]Cl Synonym
- N-Butyl-N′-methylimidazolium chloride Synonym
- 1-Butyl-3-methylimidizolium chloride Synonym
- LM 1039 Synonym
- Basionics ST 70 Synonym
- [C4Mim]Cl Synonym
- [C4Mim+][Cl-] Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.67 g/mol | CAS Common Chemistry |
| 174.67499999999998 g/mol | RDKit | |
| 174.675 g/mol | RDKit | |
| 175.68 g/mol | chempirical lib | |
| Density | 1.08 g/cm³ | CAS Common Chemistry |
| 1.08 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Canonical SMILES | [Cl-].C1=C[N+](=CN1C)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H15N2.ClH/c1-3-4-5-10-7-6-9(2)8-10;/h6-8H,3-5H2,1-2H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=FHDQNOXQSTVAIC-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 68.80 °C | CAS Common Chemistry |
| Name | 1-Butyl-3-methylimidazolium chloride | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| 0 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 8.809999999999999 Ų | RDKit |
| 8.81 Ų | RDKit | |
| LogP | -1.8832999999999969 | RDKit |
| -1.8833 | RDKit | |
| Molar Refractivity | 40.51600000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| Exact Mass | 174.09237616 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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40
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 = 174.67 g/mol; density = 1.080 g/mL. Edit any field — others recompute live.
