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CAS No.: | 99-14-9 |
---|---|
Name: | TRICARBALLYLIC ACID |
Article Data: | 81 |
Molecular Structure: | |
Formula: | C6H8O6 |
Molecular Weight: | 176.126 |
Synonyms: | Tricarballylicacid (6CI);1,2,3-Tricarboxypropane;3-Carboxyglutaric acid;Carballylic acid;NSC 2347;b-Carboxyglutaric acid; |
EINECS: | 202-733-3 |
Density: | 1.574 g/cm3 |
Melting Point: | 156-161 °C(lit.) |
Boiling Point: | 266.4 °C at 760 mmHg |
Flash Point: | 129.2 °C |
Solubility: | 50 mg/mL, clear in water |
Appearance: | off-white to light brown fine crystalline powder |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-36 |
PSA: | 111.90000 |
LogP: | -0.36340 |
Conditions | Yield |
---|---|
With HeMaRaphos; water; toluene-4-sulfonic acid; palladium dichloride In tetrahydrofuran at 125℃; under 30003 Torr; for 24h; Autoclave; Green chemistry; regioselective reaction; | 86% |
Dimethyl 2-dimethoxycarbonylmethyl-3-nitro-1,1-cyclopropanedicarboxylate
tricarallylic acid
Conditions | Yield |
---|---|
With hydrogenchloride for 10h; Heating; | 70% |
With hydrogenchloride for 10h; Product distribution; Mechanism; Heating; | 70% |
(-)-3-dehydroshikimic acid
A
3,4-Dihydroxybenzoic acid
B
tricarallylic acid
C
3,4,5-trihydroxybenzoic acid
D
dihydrogallic acid
E
2-hydroxyresorcinol
Conditions | Yield |
---|---|
With air; Na1.5H1.5PO4 at 40℃; for 50h; Rate constant; Mechanism; other oxidant, var. time; | A 12 % Spectr. B 14 % Spectr. C 13% D n/a E 3 % Spectr. |
methanol
citraconic acid dimethyl ester
potassium cyanide
A
dimethyl 2-(methoxymethyl)succinate
B
tricarallylic acid
Conditions | Yield |
---|---|
at 25℃; und Behandeln des Reaktionsprodukts mit HCl oder NaOH bei 25grad; |
methanol
citraconic acid dimethyl ester
potassium cyanide
tricarallylic acid
Conditions | Yield |
---|---|
at 25℃; beim Kochen des Reaktionsprodukts mit HCl oder NaOH; |
Conditions | Yield |
---|---|
zerlegt das Prokukt mit alkoholischem Kali; |
Conditions | Yield |
---|---|
With ethanol Zerlegen des Reaktionsproduktes mit alkohol.Kalilauge; |
Conditions | Yield |
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With nitric acid |
Conditions | Yield |
---|---|
With ethanol Zerlegen des Reaktionsproduktes mit Kaliumhydroxyd; |
Conditions | Yield |
---|---|
With bacterium succinicum n.sp; phosphate-buffer |
The 1,2,3-Propanetricarboxylicacid, with the CAS registry number 99-14-9 and EINECS registry number 202-733-3, has the systematic name of propane-1,2,3-tricarboxylic acid. It is a kind of off-white to light brown fine crystalline powder, and the molecular formula of the chemical is C6H8O6.
The characteristics of 1,2,3-Propanetricarboxylicacid are as followings: (1)ACD/LogP: -1.33; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -4.3; (4)ACD/LogD (pH 7.4): -7.01; (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: 5; (12)Polar Surface Area: 78.9 Å2; (13)Index of Refraction: 1.529; (14)Molar Refractivity: 34.49 cm3; (15)Molar Volume: 111.8 cm3; (16)Polarizability: 13.67×10-24cm3; (17)Surface Tension: 79.2 dyne/cm; (18)Density: 1.574 g/cm3; (19)Flash Point: 129.2 °C; (20)Enthalpy of Vaporization: 55.52 kJ/mol; (21)Boiling Point: 266.4 °C at 760 mmHg; (22)Vapour Pressure: 0.00249 mmHg at 25°C.
Uses of 1,2,3-Propanetricarboxylicacid: It can react with cyclohexanol to produce 3-cyclohexyloxycarbonyl-pentanedioic acid dicyclohexyl ester. This reaction will need reagent sulfuric acid, and the menstruum toluene. The reaction time is 24 hours with temperature of 190°C, and the yield is about 68%.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)CC(C(=O)O)CC(=O)O
(2)InChI: InChI=1/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
(3)InChIKey: KQTIIICEAUMSDG-UHFFFAOYAL