1-Propene-1,2,3-tricarboxylicacid, (1E)- (4023-65-8)

The trans-Aconitic acid, with the CAS registry number 4023-65-8 and EINECS registry number 223-688-6, has the systematic name of (1E)-prop-1-ene-1,2,3-tricarboxylic acid. It is a kind of white to off-white crystalline powder, and belongs to the product category of Monomer. And the molecular formula of the chemical is C₆H₆O₆.

The characteristics of trans-Aconitic acid are as followings: (1)ACD/LogP: 0.63; (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: 4; (10)Polar Surface Area: 78.9 Å²; (11)Index of Refraction: 1.57; (12)Molar Refractivity: 34.44 cm³; (13)Molar Volume: 104.8 cm³; (14)Polarizability: 13.65×10^-24cm³; (15)Surface Tension: 86.3 dyne/cm; (16)Density: 1.66 g/cm³; (17)Flash Point: 296 °C; (18)Enthalpy of Vaporization: 89.76 kJ/mol; (19)Boiling Point: 542.6 °C at 760 mmHg; (20)Vapour Pressure: 3.29E-13 mmHg at 25°C. 

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: Avoid contact with skin and eyes, wear suitable protective clothing, gloves and eye/face protection, 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)\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-HNQUOIGGBQ