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2-(Octadecyloxy)Ethanol
CAS: 2136-72-3 | C20H42O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2136-72-3
Molecular Formula:
C20H42O2
Molecular Mass:
314.55 g/mol
Names and Synonyms:
2-(Octadecyloxy)Ethanol
Ethanol, 2-(octadecyloxy)-
2-(Octadecyloxy)ethanol
2-Octadecoxyethanol
Ethylene glycol monooctadecyl ether
Hydroxyethyl stearyl ether
3-Oxa-1-heneicosanol
Ethylene glycol monostearyl ether
2-Octadecyloxy-1-ethanol
Identifiers:
SMILES:
CCCCCCCCCCCCCCCCCCOCCO
InChI:
InChI=1S/C20H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21/h21H,2-20H2,1H3
Key Properties
Melting Point
49-50 °C @ Solvent: Methanol
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 | 314.55 g/mol | CAS Common Chemistry |
| 314.554 g/mol | RDKit | |
| 314.318480584 g/mol | RDKit | |
| Canonical SMILES | OCCOCCCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C20H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21/h21H,2-20H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ICIDSZQHPUZUHC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 49-50 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | 2-(Octadecyloxy)ethanol | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 19 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 6.256800000000007 | RDKit |
| Molar Refractivity | 97.45080000000009 | RDKit |
