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Diglycolic Anhydride
CAS: 4480-83-5 | C4H4O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4480-83-5
Molecular Formula:
C4H4O4
Molecular Weight:
116.07199999999999 g/mol
Names and Synonyms:
Diglycolic Anhydride
3-Oxaglutaric anhydride
Oxydiacetic anhydride
Acetic acid, 2,2′-oxybis-, cyclic anhydride
Diglycolic acid anhydride
p-Dioxane-2,6-dione
Acetic acid, oxydi-, cyclic anhydride
Diglycolic anhydride
1,4-Dioxane-2,6-dione
Identifiers:
SMILES:
O=C1COCC(=O)O1
InChI:
InChI=1S/C4H4O4/c5-3-1-7-2-4(6)8-3/h1-2H2
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 | 116.07 g/mol | Legacy Database |
| cas-boiling-point | 140 °C @ Press: 35 Torr None | Legacy Database |
| cas-canonical-smile | O=C1OC(=O)COC1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H4O4/c5-3-1-7-2-4(6)8-3/h1-2H2 None | Legacy Database |
| cas-inchi-key | InChIKey=PIYNUZCGMLCXKJ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 91-93 °C @ Solvent: Benzene None | Legacy Database |
| cas-name | Diglycolic anhydride None | Legacy Database |
| LogP | -0.9136000000000002 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 116.07199999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 116.01095860800001 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 | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 21.917999999999992 | RDKit |
