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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 Mass:
106.12 g/mol
Names and Synonyms:
Diethylene Glycol
Ethanol, 2,2′-oxybis-
Diethylene glycol
2,2′-Oxybis[ethanol]
TL4N
Brecolane NDG
Deactivator E
DEG
Dicol
Diglycol
β,β′-Dihydroxydiethyl ether
Dissolvant APV
Ethylene diglycol
3-Oxapentane-1,5-diol
2,2′-Oxydiethanol
Bis(β-hydroxyethyl) ether
Digol
Bis(2-hydroxyethyl) ether
Digenos
2,2′-Oxyethanol
2-(2-Hydroxyethoxy)ethanol
3-Oxapentamethylene-1,5-diol
1,5-Dihydroxy-3-oxapentane
2-Hydroxyethoxyethanol
NSC 36391
DST Powder 1.6
2,2′-Oxybis(ethan-1-ol)
2-(2-Hydroxyethoxy)ethan-1-ol
KC 22
Identifiers:
SMILES:
OCCOCCO
InChI:
InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2
Key Properties
Boiling Point
244-245 °C
CAS Common Chemistry
Melting Point
-6.5 °C
CAS Common Chemistry
Density
1.18 g/cm³
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 | 106.12 g/mol | CAS Common Chemistry |
| 106.121 g/mol | RDKit | |
| 106.06299418 g/mol | RDKit | |
| Density | 1.18 g/cm³ | CAS Common Chemistry |
| 1.18 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Diethylene_glycol | CAS Common Chemistry |
| Boiling Point | 244-245 °C | CAS Common Chemistry |
| Canonical SMILES | OCCOCCO | CAS Common Chemistry |
| InChI | InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MTHSVFCYNBDYFN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -6.5 °C | CAS Common Chemistry |
| Name | Diethylene glycol | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.69 Ų | RDKit |
| LogP | -1.0124 | RDKit |
| Molar Refractivity | 24.99059999999999 | RDKit |
