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Tetronic Acid
CAS: 4971-56-6 | C4H4O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4971-56-6
Molecular Formula:
C4H4O3
Molecular Weight:
100.073 g/mol
Names and Synonyms:
Tetronic Acid
Dihydro-2,4-furandione
Oxolane-2,4-dione
Tetrahydrofuran-2,4-dione
Tetrahydrofuran-3,5-dione
Butanoic acid, 4-hydroxy-3-oxo-, γ-lactone
Acetoacetic acid, 4-hydroxy-, γ-lactone
Tetronic acid
2,4(3H,5H)-Furandione
Identifiers:
SMILES:
O=C1COC(=O)C1
InChI:
InChI=1S/C4H4O3/c5-3-1-4(6)7-2-3/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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 100.073 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 100.016043988 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 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 | 43.370000000000005 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.49759999999999993 | RDKit |
| molecular_mass | 100.07 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Tetronic_acid None | Legacy Database |
| cas-canonical-smile | O=C1OCC(=O)C1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H4O3/c5-3-1-4(6)7-2-3/h1-2H2 None | Legacy Database |
| cas-inchi-key | InChIKey=JCGNDDUYTRNOFT-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 139-140 °C None | Legacy Database |
| cas-name | Tetronic acid None | Legacy Database |
| wikipedia-name | Tetronic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 20.58299999999999 | RDKit |
