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Molecule
2-Undecylimidazole
CAS: 16731-68-3 · C14H26N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16731-68-3
- Molecular Formula
- C14H26N2
- Molecular Mass
- 222.38 g/mol
Identifiers
CAS Registry Number
16731-68-3
SMILES
CCCCCCCCCCCc1ncc[nH]1
InChI Key
LLEASVZEQBICSN-UHFFFAOYSA-N
InChI
InChI=1S/C14H26N2/c1-2-3-4-5-6-7-8-9-10-11-14-15-12-13-16-14/h12-13H,2-11H2,1H3,(H,15,16)
Names and Synonyms
- 2-Undecylimidazole Systematic Name
- 1H-Imidazole, 2-undecyl- Synonym
- Imidazole, 2-undecyl- Synonym
- 2-Undecyl-1H-imidazole Synonym
- 2-Undecylimidazole Synonym
- Curezol C11Z Synonym
- C 11Z Synonym
- Thiolite T 869 Synonym
- T 869 Synonym
- Curezol C11Z-PW Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.38 g/mol | CAS Common Chemistry |
| 222.376 g/mol | RDKit | |
| Canonical SMILES | N=1C=CNC1CCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C14H26N2/c1-2-3-4-5-6-7-8-9-10-11-14-15-12-13-16-14/h12-13H,2-11H2,1H3,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=LLEASVZEQBICSN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 73-74 °C | CAS Common Chemistry |
| Name | 2-Undecylimidazole | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 28.68 Ų | RDKit |
| LogP | 4.483000000000003 | RDKit |
| 4.483 | RDKit | |
| 4.09 | chempirical lib | |
| Molar Refractivity | 69.51870000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7857 | RDKit |
| 0.79 | chempirical lib | |
| Exact Mass | 222.20959883199998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 222.38 g/mol. Edit any field — others recompute live.
