Back to Search
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 Mass:
100.07 g/mol
Names and Synonyms:
Tetronic Acid
2,4(3H,5H)-Furandione
Tetronic acid
Acetoacetic acid, 4-hydroxy-, γ-lactone
Butanoic acid, 4-hydroxy-3-oxo-, γ-lactone
Tetrahydrofuran-3,5-dione
Tetrahydrofuran-2,4-dione
Oxolane-2,4-dione
Dihydro-2,4-furandione
Identifiers:
SMILES:
O=C1COC(=O)C1
InChI:
InChI=1S/C4H4O3/c5-3-1-4(6)7-2-3/h1-2H2
Key Properties
Melting Point
139-140 °C
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 | 100.07 g/mol | CAS Common Chemistry |
| 100.073 g/mol | RDKit | |
| 100.016043988 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tetronic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C1OCC(=O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H4O3/c5-3-1-4(6)7-2-3/h1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JCGNDDUYTRNOFT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 139-140 °C | CAS Common Chemistry |
| Name | Tetronic acid | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | -0.49759999999999993 | RDKit |
| Molar Refractivity | 20.58299999999999 | RDKit |
