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2-Hexoxyethanol
CAS: 112-25-4 | C8H18O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
112-25-4
Molecular Formula:
C8H18O2
Molecular Weight:
146.23 g/mol
Names and Synonyms:
2-Hexoxyethanol
2-(Hexyloxy)ethan-1-ol
Hexyl glycol
Ethylene glycol hexyl ether
Ethylene glycol mono-n-hexyl ether
3-Oxa-1-nonanol
Hexyl cellosolve
n-Hexyl Cellosolve
Glycol monohexyl ether
Ethylene glycol monohexyl ether
Ethylene glycol n-hexyl ether
2-(Hexyloxy)ethanol
Ethanol, 2-(hexyloxy)-
Identifiers:
SMILES:
CCCCCCOCCO
InChI:
InChI=1S/C8H18O2/c1-2-3-4-5-7-10-8-6-9/h9H,2-8H2,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 146.23 g/mol | Legacy Database |
| density | 0.89 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/2-Hexoxyethanol None | Legacy Database |
| cas-boiling-point | 208 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | OCCOCCCCCC None | Legacy Database |
| cas-density | 0.8894 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H18O2/c1-2-3-4-5-7-10-8-6-9/h9H,2-8H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=UPGSWASWQBLSKZ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -45.1 °C None | Legacy Database |
| cas-name | Glycol monohexyl ether None | Legacy Database |
| wikipedia-name | 2-Hexoxyethanol None | Legacy Database |
| LogP | 1.5756 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 146.23 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 146.130679816 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 7 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 29.46 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 42.04680000000001 | RDKit |
