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Molecule
Chelidonic Acid
CAS: 99-32-1 · C7H4O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 99-32-1
- Molecular Formula
- C7H4O6
- Molecular Mass
- 184.10 g/mol
Identifiers
CAS Registry Number
99-32-1
SMILES
O=C(O)c1cc(=O)cc(C(=O)O)o1
InChI Key
PBAYDYUZOSNJGU-UHFFFAOYSA-N
InChI
InChI=1S/C7H4O6/c8-3-1-4(6(9)10)13-5(2-3)7(11)12/h1-2H,(H,9,10)(H,11,12)
Names and Synonyms
- Chelidonic Acid Common Name
- 4H-Pyran-2,6-dicarboxylic acid, 4-oxo- Synonym
- Chelidonic acid Synonym
- 4-Oxo-4H-pyran-2,6-dicarboxylic acid Synonym
- Jerva acid Synonym
- Jervaic acid Synonym
- Jervasic acid Synonym
- 4-Oxo-1,4-pyran-2,6-dicarboxylic acid Synonym
- γ-Pyrone-2,6-dicarboxylic acid Synonym
- 2,6-Dicarboxy-4-pyrone Synonym
- 4-Pyranone-2,6-dicarboxylic acid Synonym
- NSC 3979 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.10 g/mol | CAS Common Chemistry |
| 184.10299999999998 g/mol | RDKit | |
| 184.103 g/mol | RDKit | |
| Density | 1.57 g/cm³ | CAS Common Chemistry |
| 1.571 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Chelidonic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=1OC(=CC(=O)C1)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C7H4O6/c8-3-1-4(6(9)10)13-5(2-3)7(11)12/h1-2H,(H,9,10)(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=PBAYDYUZOSNJGU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 262 °C | CAS Common Chemistry |
| Name | Chelidonic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 104.81 Ų | RDKit |
| 100.9 Ų | chempirical lib | |
| LogP | 0.036199999999999954 | RDKit |
| 0.0362 | RDKit | |
| Molar Refractivity | 38.8966 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 184.00078784800002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
80
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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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Quick conversion
MW = 184.10 g/mol; density = 1.570 g/mL. Edit any field — others recompute live.
