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2-(8-Heptadecen-1-Yl)-4,5-Dihydro-1H-Imidazole-1-Ethanol
CAS: 95-38-5 | C22H42N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
95-38-5
Molecular Formula:
C22H42N2O
Molecular Mass:
350.59 g/mol
Names and Synonyms:
2-(8-Heptadecen-1-Yl)-4,5-Dihydro-1H-Imidazole-1-Ethanol
1H-Imidazole-1-ethanol, 2-(8-heptadecen-1-yl)-4,5-dihydro-
2-Imidazoline-1-ethanol, 2-(8-heptadecenyl)-
1H-Imidazole-1-ethanol, 2-(8-heptadecenyl)-4,5-dihydro-
2-(8-Heptadecen-1-yl)-4,5-dihydro-1H-imidazole-1-ethanol
Amine 220
2-(8-Heptadecenyl)-2-imidazoline-1-ethanol
1-(2-Hydroxyethyl)-2-heptadecenyl-2-imidazoline
Nalcamine G 13
UCL 5410
NSC 231649
Amino O
Identifiers:
SMILES:
CCCCCCCCC=CCCCCCCCC1=NCCN1CCO
InChI:
InChI=1S/C22H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-23-18-19-24(22)20-21-25/h9-10,25H,2-8,11-21H2,1H3
Key Properties
Boiling Point
230-240 °C @ Press: 1 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 350.59 g/mol | CAS Common Chemistry |
| 350.59100000000007 g/mol | RDKit | |
| 350.32971396399995 g/mol | RDKit | |
| Boiling Point | 230-240 °C @ Press: 1 Torr | CAS Common Chemistry |
| Canonical SMILES | OCCN1C(=NCC1)CCCCCCCC=CCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C22H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-23-18-19-24(22)20-21-25/h9-10,25H,2-8,11-21H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WGTDLPBPQKAPMN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(8-Heptadecen-1-yl)-4,5-dihydro-1H-imidazole-1-ethanol | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 17 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.83 Ų | RDKit |
| LogP | 5.730300000000007 | RDKit |
| Molar Refractivity | 110.41280000000009 | RDKit |
