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Croconic Acid
CAS: 488-86-8 | C5H2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
488-86-8
Molecular Formula:
C5H2O5
Molecular Weight:
142.06599999999997 g/mol
Names and Synonyms:
Croconic Acid
4-Cyclopentene-1,2,3-trione, 4,5-dihydroxy-
Croconic acid
4,5-Dihydroxy-4-cyclopentene-1,2,3-trione
Identifiers:
SMILES:
O=c1c(O)c(O)c(=O)c1=O
InChI:
InChI=1S/C5H2O5/c6-1-2(7)4(9)5(10)3(1)8/h6-7H
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 | 142.06599999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 141.990223164 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 5 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 91.66999999999999 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -1.9460000000000002 | RDKit |
| molecular_mass | 142.07 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Croconic_acid None | Legacy Database |
| cas-canonical-smile | O=C1C(=O)C(O)=C(O)C1=O None | Legacy Database |
| cas-inchi | InChI=1S/C5H2O5/c6-1-2(7)4(9)5(10)3(1)8/h6-7H None | Legacy Database |
| cas-inchi-key | InChIKey=RBSLJAJQOVYTRQ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 150 °C None | Legacy Database |
| cas-name | Croconic acid None | Legacy Database |
| wikipedia-name | Croconic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.953599999999994 | RDKit |
