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Molecule
Tetronic Acid
CAS: 4971-56-6 · C4H4O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4971-56-6
- Molecular Formula
- C4H4O3
- Molecular Mass
- 100.07 g/mol
Identifiers
CAS Registry Number
4971-56-6
SMILES
O=C1COC(=O)C1
InChI Key
JCGNDDUYTRNOFT-UHFFFAOYSA-N
InChI
InChI=1S/C4H4O3/c5-3-1-4(6)7-2-3/h1-2H2
Names and Synonyms
- Tetronic Acid Common Name
- 2,4(3H,5H)-Furandione Synonym
- Tetronic acid Synonym
- Acetoacetic acid, 4-hydroxy-, γ-lactone Synonym
- Butanoic acid, 4-hydroxy-3-oxo-, γ-lactone Synonym
- Tetrahydrofuran-3,5-dione Synonym
- Tetrahydrofuran-2,4-dione Synonym
- Oxolane-2,4-dione Synonym
- Dihydro-2,4-furandione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 100.07 g/mol | CAS Common Chemistry |
| 100.073 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 |
| 43.37 Ų | RDKit | |
| LogP | -0.49759999999999993 | RDKit |
| -0.4976 | RDKit | |
| Molar Refractivity | 20.58299999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 100.016043988 g/mol | RDKit |
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 = 100.07 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H4O3.
