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Glycol Diformate
CAS: 629-15-2 | C4H6O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
629-15-2
Molecular Formula:
C4H6O4
Molecular Weight:
118.08799999999998 g/mol
Names and Synonyms:
Glycol Diformate
1,2-Ethanediol, 1,2-diformate
Ethylene glycol, diformate
1,2-Ethanediol, diformate
Ethylene formate
Glycol diformate
Ethylene diformate
NSC 8831
1,2-Diformyloxyethane
2-(Formyloxy)ethyl formate
Identifiers:
SMILES:
O=COCCOC=O
InChI:
InChI=1S/C4H6O4/c5-3-7-1-2-8-4-6/h3-4H,1-2H2
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 | 118.09 g/mol | Legacy Database |
| density | 1.15 g/cm³ | Legacy Database |
| cas-boiling-point | 174 °C None | Legacy Database |
| cas-canonical-smile | O=COCCOC=O None | Legacy Database |
| cas-density | 1.1503 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H6O4/c5-3-7-1-2-8-4-6/h3-4H,1-2H2 None | Legacy Database |
| cas-inchi-key | InChIKey=IKCQWKJZLSDDSS-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Glycol diformate None | Legacy Database |
| LogP | -0.6676000000000002 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 118.08799999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 118.02660867200001 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 5 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 52.6 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 24.03199999999999 | RDKit |
