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Molecule
Diethylene Glycol, Diacetate
CAS: 628-68-2 · C8H14O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 628-68-2
- Molecular Formula
- C8H14O5
- Molecular Mass
- 190.20 g/mol
Identifiers
CAS Registry Number
628-68-2
SMILES
CC(=O)OCCOCCOC(C)=O
InChI Key
UBPGILLNMDGSDS-UHFFFAOYSA-N
InChI
InChI=1S/C8H14O5/c1-7(9)12-5-3-11-4-6-13-8(2)10/h3-6H2,1-2H3
Names and Synonyms
- Diethylene Glycol, Diacetate Synonym
- Ethanol, 2,2′-oxybis-, 1,1′-diacetate Synonym
- Diethylene glycol, diacetate Synonym
- Ethanol, 2,2′-oxybis-, diacetate Synonym
- Oxydiethylene acetate Synonym
- NSC 6310 Synonym
- Bis(2-acetoxyethyl) ether Synonym
- 2-(2-Acetyloxyethoxy)ethyl acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.20 g/mol | CAS Common Chemistry |
| 190.195 g/mol | RDKit | |
| Density | 1.11 g/cm³ | CAS Common Chemistry |
| 1.1078 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Boiling Point | 200 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCOCCOC(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H14O5/c1-7(9)12-5-3-11-4-6-13-8(2)10/h3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UBPGILLNMDGSDS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 18 °C | CAS Common Chemistry |
| Name | Diethylene glycol, diacetate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 61.830000000000005 Ų | RDKit |
| 61.83 Ų | RDKit | |
| LogP | 0.12919999999999998 | RDKit |
| 0.1292 | RDKit | |
| Molar Refractivity | 44.08500000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 190.084123548 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 190.20 g/mol; density = 1.110 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H14O5.
