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Molecule
Croconic Acid
CAS: 488-86-8 · C5H2O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 488-86-8
- Molecular Formula
- C5H2O5
- Molecular Mass
- 142.07 g/mol
Identifiers
CAS Registry Number
488-86-8
SMILES
O=c1c(O)c(O)c(=O)c1=O
InChI Key
RBSLJAJQOVYTRQ-UHFFFAOYSA-N
InChI
InChI=1S/C5H2O5/c6-1-2(7)4(9)5(10)3(1)8/h6-7H
Names and Synonyms
- Croconic Acid Synonym
- 4-Cyclopentene-1,2,3-trione, 4,5-dihydroxy- Synonym
- Croconic acid Synonym
- 4,5-Dihydroxy-4-cyclopentene-1,2,3-trione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.07 g/mol | CAS Common Chemistry |
| 142.06599999999997 g/mol | RDKit | |
| 142.066 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Croconic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C1C(=O)C(O)=C(O)C1=O | CAS Common Chemistry |
| InChI | InChI=1S/C5H2O5/c6-1-2(7)4(9)5(10)3(1)8/h6-7H | CAS Common Chemistry |
| InChI Key | InChIKey=RBSLJAJQOVYTRQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 150 °C | CAS Common Chemistry |
| Name | Croconic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 91.66999999999999 Ų | RDKit |
| 91.67 Ų | RDKit | |
| LogP | -1.9460000000000002 | RDKit |
| -1.946 | RDKit | |
| Molar Refractivity | 30.953599999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 141.990223164 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 = 142.07 g/mol. Edit any field — others recompute live.
