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CAS No.: | 144368-21-8 |
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Name: | ITACONIC ACID |
Article Data: | 16 |
Molecular Structure: | |
Formula: | C6H8O4 |
Molecular Weight: | 144.127 |
Synonyms: | (E)-Ethylidenesuccinicacid; |
EINECS: | 202-599-6 |
Density: | 1.307 g/cm3 |
Melting Point: | 165-168ºC(lit.) |
Boiling Point: | 379.3 °C at 760 mmHg |
Flash Point: | 197.3 °C |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-36 |
PSA: | 74.60000 |
LogP: | 0.10190 |
This chemical is called (2E)-2-Ethylidenebutanedioic acid, and it can also be named as butanedioic acid, 2-ethylidene-, (2E)-. With the molecular formula of C6H8O4, its molecular weight is 144.12. The CAS registry number of this chemical is 144368-21-8.
Other characteristics of the (2E)-2-Ethylidenebutanedioic acid can be summarised as followings: (1)ACD/LogP: 0.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.52; (4)ACD/LogD (pH 7.4): -3.81; (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: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.508; (14)Molar Refractivity: 32.87 cm3; (15)Molar Volume: 110.2 cm3; (16)Polarizability: 13.03×10-24cm3; (17)Surface Tension: 53.2 dyne/cm; (18)Density: 1.307 g/cm3; (19)Flash Point: 197.3 °C; (20)Enthalpy of Vaporization: 68.87 kJ/mol; (21)Boiling Point: 379.3 °C at 760 mmHg; (22)Vapour Pressure: 8.43E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(O)/C(=C/C)CC(=O)O
2.InChI: InChI=1/C6H8O4/c1-2-4(6(9)10)3-5(7)8/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+
3.InChIKey: NRSMWHGLCNBZSO-DUXPYHPUBU