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CAS No.: | 488-86-8 |
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Name: | CROCONIC ACID |
Molecular Structure: | |
Formula: | C5H2O5 |
Molecular Weight: | 142.068 |
Synonyms: | Croconicacid (6CI);4,5-Dihydroxy-4-cyclopentene-1,2,3-trione; |
Density: | 2.311 g/cm3 |
Melting Point: | >300 °C(lit.) |
Boiling Point: | 291.7 °C at 760 mmHg |
Flash Point: | 144.4 °C |
Solubility: | soluble in water and ethanol |
Appearance: | gold-coloured powder |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 37/39-26 |
PSA: | 91.67000 |
LogP: | -0.96510 |
Conditions | Yield |
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Stage #1: maleic anhydride With sodium hydroxide; bromine In water at 0 - 20℃; for 1.66667h; Stage #2: With hydrogenchloride In water at 0℃; Product distribution / selectivity; | 88% |
Stage #1: maleic anhydride With water; chlorine; potassium carbonate at 0 - 50℃; for 6h; Stage #2: With hydrogenchloride at 10℃; Product distribution / selectivity; | 66% |
Conditions | Yield |
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Stage #1: cyclopentene With potassium hydroxide; bromine In water; benzene at 0 - 60℃; for 5h; Stage #2: With hydrogenchloride In water; benzene at 5℃; Product distribution / selectivity; | 83% |
ccyclopentane-1,2,4-trione
croconic acid
Conditions | Yield |
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Stage #1: ccyclopentane-1,2,4-trione With 1,3-dichloro-5,5-dimethylhydantoin In 1,2-dichloro-ethane at 0℃; for 2h; Stage #2: With sodium hydroxide In water; 1,2-dichloro-ethane at 0 - 50℃; for 4.5h; Stage #3: With hydrogenchloride In water; 1,2-dichloro-ethane at 0℃; Product distribution / selectivity; | 63% |
Conditions | Yield |
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With nitric acid |
Conditions | Yield |
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With oxygen In water Rate constant; Quantum yield; Irradiation; various pH; |
Conditions | Yield |
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With manganese(IV) oxide; potassium carbonate |
Conditions | Yield |
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Abdampfen an der Luft; |
Conditions | Yield |
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Abdampfen an der Luft; |
croconic acid
Conditions | Yield |
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With air; water at 80℃; |
croconic acid
Conditions | Yield |
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With air; water at 80℃; |
In 1825, Croconic acid and potassium croconate dihydrate were discovered by Leopold Gmelin, who named the compounds from Greek meaning "saffron" or "egg yolk". In 1964, the structure of ammonium croconate was determined by Baenziger et al. . The structure of K2C5O5 . 2H2O was determined by J. D. Dunitz in 2001.
The Croconic acid, with the CAS registry number 488-86-8, is also known as UNII-6HGY35UXAA. This chemical's molecular formula is C5H2O5 and molecular weight is 142.07. Its IUPAC name is called 4,5-dihydroxycyclopent-4-ene-1,2,3-trione. Croconic acid also forms esters such as dimethyl croconate.
Physical properties of Croconic acid: (1)ACD/LogP: -2.23; (2)ACD/LogD (pH 5.5): -6.72; (3)ACD/LogD (pH 7.4): -6.72; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 5; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 2; (11)Index of Refraction: 1.798; (12)Molar Refractivity: 26.22 cm3; (13)Molar Volume: 61.4 cm3; (14)Surface Tension: 197.1 dyne/cm; (15)Density: 2.311 g/cm3; (16)Flash Point: 144.4 °C; (17)Enthalpy of Vaporization: 61.63 kJ/mol; (18)Boiling Point: 291.7 °C at 760 mmHg; (19)Vapour Pressure: 0.000206 mmHg at 25°C.
Uses of Croconic acid: it can be used to produce 1,3-bis-(2-dimethylamino-5-thienyl)croconine with dimethyl-thiophen-2-yl-amine by heating. This reaction will need solvents butan-1-ol and toluene. The yield is about 55%.
When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1(=C(C(=O)C(=O)C1=O)O)O
(2)InChI: InChI=1S/C5H2O5/c6-1-2(7)4(9)5(10)3(1)8/h6-7H
(3)InChIKey: RBSLJAJQOVYTRQ-UHFFFAOYSA-N