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Diethylene Glycol
CAS: 111-46-6 | C4H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
111-46-6
Molecular Formula:
C4H10O3
Molecular Weight:
106.121 g/mol
Names and Synonyms:
Diethylene Glycol
KC 22
2-(2-Hydroxyethoxy)ethan-1-ol
2,2′-Oxybis(ethan-1-ol)
DST Powder 1.6
NSC 36391
2-Hydroxyethoxyethanol
1,5-Dihydroxy-3-oxapentane
3-Oxapentamethylene-1,5-diol
2-(2-Hydroxyethoxy)ethanol
2,2′-Oxyethanol
Digenos
Bis(2-hydroxyethyl) ether
Digol
Bis(β-hydroxyethyl) ether
2,2′-Oxydiethanol
3-Oxapentane-1,5-diol
Ethylene diglycol
Dissolvant APV
β,β′-Dihydroxydiethyl ether
Diglycol
Dicol
DEG
Deactivator E
Brecolane NDG
TL4N
2,2′-Oxybis[ethanol]
Diethylene glycol
Ethanol, 2,2′-oxybis-
Identifiers:
SMILES:
OCCOCCO
InChI:
InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2
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 | 106.12 g/mol | Legacy Database |
| density | 1.18 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Diethylene_glycol None | Legacy Database |
| cas-boiling-point | 244-245 °C None | Legacy Database |
| cas-canonical-smile | OCCOCCO None | Legacy Database |
| cas-density | 1.18 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=MTHSVFCYNBDYFN-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -6.5 °C None | Legacy Database |
| cas-name | Diethylene glycol None | Legacy Database |
| wikipedia-name | Diethylene glycol None | Legacy Database |
| LogP | -1.0124 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 106.121 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 106.06299418 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 49.69 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 24.99059999999999 | RDKit |
