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Molecule
1-Octyl-3-Methylimidazolium Chloride
CAS: 64697-40-1 · C12H23ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 64697-40-1
- Molecular Formula
- C12H23ClN2
- Molecular Mass
- 230.78 g/mol
Identifiers
CAS Registry Number
64697-40-1
SMILES
CCCCCCCCn1cc[n+](C)c1.[Cl-]
InChI Key
OXFBEEDAZHXDHB-UHFFFAOYSA-M
InChI
InChI=1S/C12H23N2.ClH/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;/h10-12H,3-9H2,1-2H3;1H/q+1;/p-1
Names and Synonyms
- 1-Octyl-3-Methylimidazolium Chloride Synonym
- 1H-Imidazolium, 1-methyl-3-octyl-, chloride (1:1) Synonym
- 1H-Imidazolium, 1-methyl-3-octyl-, chloride Synonym
- 1-Methyl-3-octylimidazolium chloride Synonym
- 1-Octyl-3-methylimidazolium chloride Synonym
- 1-Methyl-3-octyl-1H-imidazolium chloride Synonym
- 3-Methyl-1-octylimidazolium chloride Synonym
- 1-Methyl-3-n-octylimidazolium Chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.78 g/mol | CAS Common Chemistry |
| 230.78300000000004 g/mol | RDKit | |
| 230.783 g/mol | RDKit | |
| 231.788 g/mol | chempirical lib | |
| Density | 1.01 g/cm³ | CAS Common Chemistry |
| 1.00594 g/cm3 @ 30.00 °C | CAS Common Chemistry | |
| Canonical SMILES | [Cl-].C1=C[N+](=CN1C)CCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H23N2.ClH/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;/h10-12H,3-9H2,1-2H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=OXFBEEDAZHXDHB-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 12.26 °C | CAS Common Chemistry |
| Name | 1-Octyl-3-methylimidazolium chloride | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| 0 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 8.809999999999999 Ų | RDKit |
| 8.81 Ų | RDKit | |
| LogP | -0.3228999999999984 | RDKit |
| -0.3229 | RDKit | |
| Molar Refractivity | 58.98400000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 230.15497641599998 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 |
|---|
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 = 230.78 g/mol; density = 1.010 g/mL. Edit any field — others recompute live.
