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Cas Database |
| Name |
Coumalic acid |
EINECS | 207-899-0 |
| CAS No. | 500-05-0 | Density | 1.542 g/cm3 |
| PSA | 67.51000 | LogP | 0.33800 |
| Solubility | Very soluble in water. | Melting Point |
203-205 °C (dec.)(lit.) |
| Formula | C6H4O4 | Boiling Point | 282.4 °C at 760 mmHg |
| Molecular Weight | 140.095 | Flash Point | 137.3 °C |
| Transport Information | N/A | Appearance | pale yellow to pale brown powder |
| Safety | 22-24/25 | Risk Codes | N/A |
| Molecular Structure |
|
Hazard Symbols |
 Xi
|
| Synonyms |
Coumalicacid (6CI);Glutaconic acid, 4-(hydroxymethylene)-, d-lactone (7CI);2-Oxo-1(2H)-pyran-5-carboxylic acid;2-Oxo-2H-pyran-5-carboxylic acid;2-Oxopyran-5-carboxylic acid;2-Pentenedioicacid, 4-(hydroxymethylene)-, d-lactone;NSC 22978;a-Pyrone-5-carboxylic acid; |
Article Data | 18 |
Coumalic acid Synthetic route
| Conditions | Yield |
|---|---|
| With iodine; aluminium In acetonitrile at 80℃; for 18h; | 90% |
| Conditions | Yield |
|---|---|
| With trifluorormethanesulfonic acid In 1,2-dichloro-ethane at 100℃; Reagent/catalyst; Temperature; Solvent; regioselective reaction; | 86% |
| Conditions | Yield |
|---|---|
| With sulfuric acid at 80 - 90℃; for 3h; | 85% |
| With sulfuric acid Heating; | 67% |
| Stage #1: malic acid With fuming sulphuric acid In sulfuric acid at 75℃; for 6h; Stage #2: In ice-cold water at 10℃; for 24h; | 65% |
| Conditions | Yield |
|---|---|
| With methanesulfonic acid In 1,2-dichloro-ethane at 100℃; Reagent/catalyst; Temperature; Solvent; | A 14% B 25% |
- 97-67-6
(S)-Malic acid
- 5435-44-9, 22243-66-9
(E)-3-Ureido-but-2-enoic acid ethyl ester
A
- 500-05-0
2H-pyran-2-one-5-carboxylic acid
B
- 926-61-4
3-oxopropanoic acid
- 500-05-0
2H-pyran-2-one-5-carboxylic acid
| Conditions | Yield |
|---|---|
| With sulfuric acid |
- 114106-77-3
methyl 4-carbomethoxy-5-methoxy-penta-2(E),4(Z)-dienoate
- 10035-10-6, 12258-64-9
hydrogen bromide
- 500-05-0
2H-pyran-2-one-5-carboxylic acid
- 10035-10-6, 12258-64-9
hydrogen bromide
- 500-05-0
2H-pyran-2-one-5-carboxylic acid
| Conditions | Yield |
|---|---|
| Kochen; |
Coumalic acid Chemical Properties
Molecule structure of Coumalic acid (CAS NO.500-05-0):
IUPAC Name: 6-Oxopyran-3-carboxylic acid
Molecular Weight: 140.09356 [g/mol]
Molecular Formula: C6H4O4
Index of Refraction: 1.577
Molar Refractivity: 30.1 cm3
Molar Volume: 90.8 cm3
Surface Tension: 67 dyne/cm
Density: 1.542 g/cm3
Flash Point: 137.3 °C
Enthalpy of Vaporization: 57.36 kJ/mol
Boiling Point: 282.4 °C at 760 mmHg
Vapour Pressure: 0.000881 mmHg at 25°C
Melting Point: 203-205 °C (dec.)(lit.)
Merck: 14.2557
BRN: 119747
H-Bond Donor: 1
H-Bond Acceptor: 4
Rotatable Bond Count: 1
Exact Mass: 140.010959
MonoIsotopic Mass: 140.010959
Topological Polar Surface Area: 63.6
Heavy Atom Count: 10
Complexity: 236
Canonical SMILES: C1=CC(=O)OC=C1C(=O)O
InChI: InChI=1S/C6H4O4/c7-5-2-1-4(3-10-5)6(8)9/h1-3H,(H,8,9)
InChIKey: ORGPJDKNYMVLFL-UHFFFAOYSA-N
EINECS of Coumalic acid (CAS NO.500-05-0): 207-899-0
Coumalic acid History
In 1785, Coumalic acid (CAS NO.500-05-0) was first isolated from apple juice by Carl Wilhelm Scheele. In 1787, Antoine Lavoisier proposed the name acide malique which is derived from the Latin word for apple, mālum.
Coumalic acid Safety Profile
Hazard Codes: 
Xi
Safety Statements: 22-24/25
S22:Do not breathe dust.
S24/25:Avoid contact with skin and eyes.
WGK Germany: 3
Coumalic acid Specification
Coumalic acid (CAS NO.500-05-0) is also named as 2-Oxopyran-5-carboxylic acid ; 2-Pentenedioic acid, 4-(hydroxymethylene)-, delta-lactone ; Cumalic acid ; alpha-Pyrone-5-carboxylic acid ; 2-Oxopyran-5-carboxylic acid ; 2H-Pyran-5-carboxylic acid, 2-oxo- . Coumalic acid (CAS NO.500-05-0) is pale yellow to pale brown powder. It is an active ingredient in many sour or tart foods. It is found mostly in unripe fruits.
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