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Molecule
Coumalic Acid
CAS: 500-05-0 · C6H4O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 500-05-0
- Molecular Formula
- C6H4O4
- Molecular Mass
- 140.09 g/mol
Identifiers
CAS Registry Number
500-05-0
SMILES
O=C(O)c1ccc(=O)oc1
InChI Key
ORGPJDKNYMVLFL-UHFFFAOYSA-N
InChI
InChI=1S/C6H4O4/c7-5-2-1-4(3-10-5)6(8)9/h1-3H,(H,8,9)
Names and Synonyms
- Coumalic Acid Common Name
- 2H-Pyran-5-carboxylic acid, 2-oxo- Synonym
- Coumalic acid Synonym
- Glutaconic acid, 4-(hydroxymethylene)-, δ-lactone Synonym
- 2-Oxo-2H-pyran-5-carboxylic acid Synonym
- Cumalic acid Synonym
- 2-Oxo-1(2H)-pyran-5-carboxylic acid Synonym
- α-Pyrone-5-carboxylic acid Synonym
- 2-Pentenedioic acid, 4-(hydroxymethylene)-, δ-lactone Synonym
- 2-Oxopyran-5-carboxylic acid Synonym
- NSC 22978 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.09 g/mol | CAS Common Chemistry |
| 140.094 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Coumalic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C1OC=C(C=C1)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H4O4/c7-5-2-1-4(3-10-5)6(8)9/h1-3H,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=ORGPJDKNYMVLFL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 207.5 °C (decomp) | CAS Common Chemistry |
| Name | Coumalic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 67.50999999999999 Ų | RDKit |
| 67.51 Ų | RDKit | |
| 63.6 Ų | chempirical lib | |
| LogP | 0.338 | RDKit |
| Molar Refractivity | 31.93729999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 140.010958608 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 = 140.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4O4.
