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Diethylene Glycol, Diacetate
CAS: 628-68-2 | C8H14O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
628-68-2
Molecular Formula:
C8H14O5
Molecular Mass:
190.20 g/mol
Names and Synonyms:
Diethylene Glycol, Diacetate
Ethanol, 2,2′-oxybis-, 1,1′-diacetate
Diethylene glycol, diacetate
Ethanol, 2,2′-oxybis-, diacetate
Oxydiethylene acetate
NSC 6310
Bis(2-acetoxyethyl) ether
2-(2-Acetyloxyethoxy)ethyl acetate
Identifiers:
SMILES:
CC(=O)OCCOCCOC(C)=O
InChI:
InChI=1S/C8H14O5/c1-7(9)12-5-3-11-4-6-13-8(2)10/h3-6H2,1-2H3
Key Properties
Boiling Point
200 °C
CAS Common Chemistry
Melting Point
18 °C
CAS Common Chemistry
Density
1.11 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 | 190.20 g/mol | CAS Common Chemistry |
| 190.195 g/mol | RDKit | |
| 190.084123548 g/mol | RDKit | |
| Density | 1.11 g/cm³ | CAS Common Chemistry |
| 1.1078 g/cm3 @ Temp: 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 |
| LogP | 0.12919999999999998 | RDKit |
| Molar Refractivity | 44.08500000000002 | RDKit |
