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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
Names and Synonyms:
Chelidonic Acid
4H-Pyran-2,6-dicarboxylic acid, 4-oxo-
Chelidonic acid
4-Oxo-4H-pyran-2,6-dicarboxylic acid
Jerva acid
Jervaic acid
Jervasic acid
4-Oxo-1,4-pyran-2,6-dicarboxylic acid
γ-Pyrone-2,6-dicarboxylic acid
2,6-Dicarboxy-4-pyrone
4-Pyranone-2,6-dicarboxylic acid
NSC 3979
Identifiers:
SMILES:
O=C(O)c1cc(=O)cc(C(=O)O)o1
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)
Key Properties
Melting Point
262 °C
CAS Common Chemistry
Density
1.57 g/cm³
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 | 184.10 g/mol | CAS Common Chemistry |
| 184.10299999999998 g/mol | RDKit | |
| 184.00078784800002 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 |
| LogP | 0.036199999999999954 | RDKit |
| Molar Refractivity | 38.8966 | RDKit |
