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| CAS No.: | 923-42-2 |
|---|---|
| Name: | 1,2,4-Butanetricarboxylic acid |
| Molecular Structure: | |
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| Formula: | C7H10O6 |
| Molecular Weight: | 190.153 |
| Synonyms: | 1,2,4-Tricarboxybutane;3-Carboxyhexanedioic acid;Hexanedioic acid, 3-carboxy-;NSC 60127;NSC 8447;Pentanedioic acid, 2-(carboxymethyl)-; |
| Density: | 1.481 g/cm3 |
| Melting Point: | 117-120 °C(lit.) |
| Boiling Point: | 347.9 °C at 760 mmHg |
| Flash Point: | 178.4 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 111.90000 |
| LogP: | 0.02670 |
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Specification
This chemical is called 1,2,4-Butanetricarboxylic acid, and its systematic name is butane-1,2,4-tricarboxylic acid. With the molecular formula of C7H10O6, its molecular weight is 190.15. The CAS registry number of this chemical is 923-42-2. Additionally, its product categories are C7; Carbonyl Compounds; Carboxylic Acids.
Other characteristics of the 1,2,4-Butanetricarboxylic acid can be summarised as followings: (1)ACD/LogP: -1.19; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 6; (8)#H bond donors: 3; (9)#Freely Rotating Bonds: 6; (10)Polar Surface Area: 78.9 Å2; (11)Index of Refraction: 1.521; (12)Molar Refractivity: 39.13 cm3; (13)Molar Volume: 128.3 cm3; (14)Polarizability: 15.51×10-24cm3; (15)Surface Tension: 71.6 dyne/cm; (16)Density: 1.481 g/cm3; (17)Flash Point: 178.4 °C; (18)Enthalpy of Vaporization: 65.07 kJ/mol; (19)Boiling Point: 347.9 °C at 760 mmHg; (20)Vapour Pressure: 9.12E-06 mmHg at 25°C.
Production method of this chemical: The 1,2,4-Butanetricarboxylic acid could be obtained by the reactant of cyclohex-3-enecarboxylic acid methyl ester. This reaction needs the reagent of 71percent aq. HNO3, ammonium vanadate, Cu, and the solvent of H2O. The yield is 82 %.
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Uses of this chemical: The 1,2,4-Butanetricarboxylic acid could react with methanol, and obtain the 1,2,4-trimethoxycarbonylbutane. This reaction needs the reagent of TsOH.
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When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting 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)CCC(C(=O)O)CC(=O)O
2.InChI: InChI=1/C7H10O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h4H,1-3H2,(H,8,9)(H,10,11)(H,12,13)
3.InChIKey: LOGBRYZYTBQBTB-UHFFFAOYAW