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2-Undecylimidazole
CAS: 16731-68-3 | C14H26N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16731-68-3
Molecular Formula:
C14H26N2
Molecular Mass:
222.38 g/mol
Names and Synonyms:
2-Undecylimidazole
1H-Imidazole, 2-undecyl-
Imidazole, 2-undecyl-
2-Undecyl-1H-imidazole
2-Undecylimidazole
Curezol C11Z
C 11Z
Thiolite T 869
T 869
Curezol C11Z-PW
Identifiers:
SMILES:
CCCCCCCCCCCc1ncc[nH]1
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)
Key Properties
Melting Point
73-74 °C
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 | 222.38 g/mol | CAS Common Chemistry |
| 222.376 g/mol | RDKit | |
| 222.20959883199998 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 |
| Molar Refractivity | 69.51870000000005 | RDKit |
