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CAS No.: | 26326-05-6 |
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Name: | 3-BUTENE-1,2,3-TRICARBOXYLIC ACID |
Molecular Structure: | |
Formula: | C7H8O6 |
Molecular Weight: | 188.137 |
Synonyms: | 1-Butene-2,3,4-tricarboxylicacid;Butene-2,3,4-tricarboxylic acid; |
EINECS: | 247-612-6 |
Density: | 1.526 g/cm3 |
Melting Point: | 177 °C |
Boiling Point: | 436.3 °C at 760 mmHg |
Flash Point: | 231.8 °C |
Risk Codes: | 36/37/38 |
Safety: | 26-36/37/39 |
PSA: | 111.90000 |
LogP: | -0.19730 |
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The 3-Butene-1,2,3-tricarboxylicacid, with the CAS registry number 26326-05-6, is also known as 3-(Carboxymethyl)-2-methylenepentanedioic acid. Its EINECS registry number is 247-612-6. This chemical's molecular formula is C7H8O6 and molecular weight is 188.13. What's more, both its IUPAC name and systematic name are the same which is called But-3-ene-1,2,3-tricarboxylic acid.
Physical properties about 3-Butene-1,2,3-tricarboxylicacid are: (1)ACD/LogP: 0.62; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.2; (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: 5; (12)Polar Surface Area: 78.9 Å2; (13)Index of Refraction: 1.54; (14) Molar Refractivity: 38.69 cm3; (15)Molar Volume: 123.2 cm3; (16) Polarizability: 15.34×10-24cm3; (17)Surface Tension: 71.7 dyne/cm; (18)Density: 1.526 g/cm3; (19)Flash Point: 231.8 °C; (20)Enthalpy of Vaporization: 75.96 kJ/mol; (21)Boiling Point: 436.3 °C at 760 mmHg; (22)Vapour Pressure: 7.8E-09 mmHg at 25 °C.
When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. And in case of contacting with eyes, you should 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(C(=O)O)CC(=O)O
(2) InChI: InChI=1/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h4H,1-2H2,(H,8,9)(H,10,11)(H,12,13)
(3) InChIKey: WOZHZOLFFPSEAM-UHFFFAOYAW