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| CAS No.: | 585-84-2 |
|---|---|
| Name: | cis-Aconitic acid |
| Article Data: | 12 |
| Molecular Structure: | |
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|
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| Formula: | C6H6O6 |
| Molecular Weight: | 174.11 |
| Synonyms: | 1-Propene-1,2,3-tricarboxylicacid, (Z)- (8CI);(Z)-Aconitic acid;NSC 227901; |
| EINECS: | 209-564-4 |
| Density: | 1.66 g/cm3 |
| Melting Point: | 122 °C (lit.) |
| Boiling Point: | 542.6 °C at 760 mmHg |
| Flash Point: | 296 °C |
| Solubility: | soluble in water |
| Appearance: | white to almost white powder |
| Hazard Symbols: |
 Xn,  Xi
|
| Risk Codes: | 36/38-40-36/37/38 |
| Safety: | 26-36/37-36 |
| PSA: | 111.90000 |
| LogP: | -0.44330 |
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- Total:34 Page 1 of 1 1
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Specification
The cis-Aconitic acid, with the CAS registry number of 585-84-2, is also known as 1-Propene-1, 2, 3-tricarboxylicacid, (1Z)-. It belongs to the product category of Monomer. Its EINECS registry number is 209-564-4. This chemical's molecular formula is C6H6O6 and molecular weight is 174.11. What's more, its IUPAC name is (Z)-Prop-1-ene-1, 2, 3-tricarboxylic acid. In addition, this chemical can easily change to trans structure by heating. It exists in grain wood plant sugarcane's cane. Besides, it must be stored in airtight containers at 2-8 °C. And it can be used in biochemical research.
Physical properties about cis-Aconitic acid are: (1)ACD/LogP: 0.63; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.95; (4)ACD/LogD (pH 7.4): -5.1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 78.9 Å2; (13)Index of Refraction: 1.57; (14)Molar Refractivity: 34.44 cm3; (15)Molar Volume: 104.8 cm3; (16)Surface Tension: 86.3 dyne/cm; (17)Density: 1.66 g/cm3; (18)Flash Point: 296 °C; (19)Enthalpy of Vaporization: 89.76 kJ/mol; (20)Boiling Point: 542.6 °C at 760 mmHg; (21)Vapour Pressure: 3.29E-13 mmHg at 25 °C.
Preparation: (1)it can be prepared by Citric acid's dehydration in the presence of Sulphuric acid or Methanol sulfonic acid. The reaction can give the chemical of trans structure. (2)it can be produced by sugar cane's precipitation with calcium salt.
When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. During using it, wear suitable protective clothing, gloves. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)\C=C(/C(=O)O)CC(=O)O
(2) InChI: InChI=1/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-
(3) InChIKey: GTZCVFVGUGFEME-IWQZZHSRBS