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Coumalic Acid
CAS: 500-05-0 | C6H4O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
500-05-0
Molecular Formula:
C6H4O4
Molecular Weight:
140.094 g/mol
Names and Synonyms:
Coumalic Acid
NSC 22978
2-Oxopyran-5-carboxylic acid
2-Pentenedioic acid, 4-(hydroxymethylene)-, δ-lactone
α-Pyrone-5-carboxylic acid
2-Oxo-1(2H)-pyran-5-carboxylic acid
Cumalic acid
2-Oxo-2H-pyran-5-carboxylic acid
Glutaconic acid, 4-(hydroxymethylene)-, δ-lactone
Coumalic acid
2H-Pyran-5-carboxylic acid, 2-oxo-
Identifiers:
SMILES:
O=C(O)c1ccc(=O)oc1
InChI:
InChI=1S/C6H4O4/c7-5-2-1-4(3-10-5)6(8)9/h1-3H,(H,8,9)
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 | 140.094 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 140.010958608 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 67.50999999999999 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.338 | RDKit |
| molecular_mass | 140.09 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Coumalic_acid None | Legacy Database |
| cas-canonical-smile | O=C1OC=C(C=C1)C(=O)O None | Legacy Database |
| cas-inchi | InChI=1S/C6H4O4/c7-5-2-1-4(3-10-5)6(8)9/h1-3H,(H,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=ORGPJDKNYMVLFL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 207.5 °C (decomp) None | Legacy Database |
| cas-name | Coumalic acid None | Legacy Database |
| wikipedia-name | Coumalic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.93729999999999 | RDKit |
