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CAS No.: | 1590-02-9 |
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Name: | 2-METHYLPROPANE TRICARBOXYLIC ACID |
Molecular Structure: | |
Formula: | C7H10O6 |
Molecular Weight: | 190.153 |
Synonyms: | Tricarballylicacid, b-methyl- (6CI);2-Methyl-1,2,3-propanetricarboxylic acid;2-Methyltricarballylic acid;NSC66538;b-Methyltricarballylic acid; |
EINECS: | 216-460-2 |
Density: | 1.485 g/cm3 |
Melting Point: | 154-156 °C |
Boiling Point: | 273.3 °C at 760 mmHg |
Flash Point: | 133.4 °C |
PSA: | 111.90000 |
LogP: | 0.02670 |
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The CAS registry number of 1,2,3-Propanetricarboxylicacid, 2-methyl- is 1590-02-9. With the EINECS registry number 216-460-2, its systematic name is 2-methylpropane-1,2,3-tricarboxylic acid. In addition, the molecular formula is C7H10O6 and the molecular weight is 190.15. What's more, it should be stored in sealed container, and put in a cool and dry place.
Physical properties about 1,2,3-Propanetricarboxylicacid, 2-methyl- are: (1)ACD/LogP: -0.98; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.85; (4)ACD/LogD (pH 7.4): -6.47; (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: 1.523; (14)Molar Refractivity: 39.13 cm3; (15)Molar Volume: 128 cm3; (16)Polarizability: 15.51 ×10-24cm3; (17)Surface Tension: 70.6 dyne/cm; (18)Density: 1.485 g/cm3; (19)Flash Point: 133.4 °C; (20)Enthalpy of Vaporization: 56.32 kJ/mol; (21)Boiling Point: 273.3 °C at 760 mmHg; (22)Vapour Pressure: 0.0016 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CC(C(=O)O)(CC(=O)O)C
(2)Std. InChI: InChI=1S/C7H10O6/c1-7(6(12)13,2-4(8)9)3-5(10)11/h2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)
(3)Std. InChIKey: GPICKHDXBPTBLD-UHFFFAOYSA-N