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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 Mass:
116.07 g/mol
Names and Synonyms:
Diglycolic Anhydride
1,4-Dioxane-2,6-dione
Diglycolic anhydride
Acetic acid, oxydi-, cyclic anhydride
p-Dioxane-2,6-dione
Diglycolic acid anhydride
Acetic acid, 2,2′-oxybis-, cyclic anhydride
Oxydiacetic anhydride
3-Oxaglutaric anhydride
Identifiers:
SMILES:
O=C1COCC(=O)O1
InChI:
InChI=1S/C4H4O4/c5-3-1-7-2-4(6)8-3/h1-2H2
Key Properties
Boiling Point
140 °C @ Press: 35 Torr
CAS Common Chemistry
Melting Point
91-93 °C @ Solvent: Benzene
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 | 116.07 g/mol | CAS Common Chemistry |
| 116.07199999999999 g/mol | RDKit | |
| 116.01095860800001 g/mol | RDKit | |
| Boiling Point | 140 °C @ Press: 35 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(=O)COC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H4O4/c5-3-1-7-2-4(6)8-3/h1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PIYNUZCGMLCXKJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 91-93 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | Diglycolic anhydride | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| LogP | -0.9136000000000002 | RDKit |
| Molar Refractivity | 21.917999999999992 | RDKit |
