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Molecule
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
Identifiers
CAS Registry Number
111-46-6
SMILES
OCCOCCO
InChI Key
MTHSVFCYNBDYFN-UHFFFAOYSA-N
InChI
InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2
Names and Synonyms
- Diethylene Glycol Common Name
- Ethanol, 2,2′-oxybis- Synonym
- Diethylene glycol Synonym
- 2,2′-Oxybis[ethanol] Synonym
- TL4N Synonym
- Brecolane NDG Synonym
- Deactivator E Synonym
- DEG Synonym
- Dicol Synonym
- Diglycol Synonym
- β,β′-Dihydroxydiethyl ether Synonym
- Dissolvant APV Synonym
- Ethylene diglycol Synonym
- 3-Oxapentane-1,5-diol Synonym
- 2,2′-Oxydiethanol Synonym
- Bis(β-hydroxyethyl) ether Synonym
- Digol Synonym
- Bis(2-hydroxyethyl) ether Synonym
- Digenos Synonym
- 2,2′-Oxyethanol Synonym
- 2-(2-Hydroxyethoxy)ethanol Synonym
- 3-Oxapentamethylene-1,5-diol Synonym
- 1,5-Dihydroxy-3-oxapentane Synonym
- 2-Hydroxyethoxyethanol Synonym
- NSC 36391 Synonym
- DST Powder 1.6 Synonym
- 2,2′-Oxybis(ethan-1-ol) Synonym
- 2-(2-Hydroxyethoxy)ethan-1-ol Synonym
- KC 22 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 106.12 g/mol | CAS Common Chemistry |
| 106.121 g/mol | RDKit | |
| Density | 1.18 g/cm³ | CAS Common Chemistry |
| 1.18 g/cm3 @ 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 106.06299418 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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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 |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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Quick conversion
MW = 106.12 g/mol; density = 1.180 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H10O3.
