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Molecule
Diglycolic Anhydride
CAS: 4480-83-5 · C4H4O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4480-83-5
- Molecular Formula
- C4H4O4
- Molecular Mass
- 116.07 g/mol
Identifiers
CAS Registry Number
4480-83-5
SMILES
O=C1COCC(=O)O1
InChI Key
PIYNUZCGMLCXKJ-UHFFFAOYSA-N
InChI
InChI=1S/C4H4O4/c5-3-1-7-2-4(6)8-3/h1-2H2
Names and Synonyms
- Diglycolic Anhydride Common Name
- 1,4-Dioxane-2,6-dione Synonym
- Diglycolic anhydride Synonym
- Acetic acid, oxydi-, cyclic anhydride Synonym
- p-Dioxane-2,6-dione Synonym
- Diglycolic acid anhydride Synonym
- Acetic acid, 2,2′-oxybis-, cyclic anhydride Synonym
- Oxydiacetic anhydride Synonym
- 3-Oxaglutaric anhydride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Name | Diglycolic anhydride | CAS Common Chemistry |
| Molecular Mass | 116.07 g/mol | CAS Common Chemistry |
| 116.07199999999999 g/mol | RDKit | |
| 116.072 g/mol | RDKit | |
| 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 |
| 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 |
| 52.6 Ų | RDKit | |
| LogP | -0.9136000000000002 | RDKit |
| -0.9136 | RDKit | |
| Molar Refractivity | 21.917999999999992 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 116.01095860800001 g/mol | RDKit |
| Boiling Point | 140 °C @ 35 Torr | CAS Common Chemistry |
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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MW = 116.07 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H4O4.
