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CAS No.: | 163578-99-2 |
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Name: | Poly(tetramethylene-3-methyltetramethylene ether)glycol bis(4-aminobenzoate) |
Molecular Structure: | |
Formula: | C23H30N2O5 |
Molecular Weight: | 414.49 |
Synonyms: | 4-[4-(4-aminobenzoyl)oxy-3-methyl-butoxy]butyl 4-aminobenzoate; |
Density: | 1.174 g/cm3 |
Boiling Point: | 594.6 °C at 760 mmHg |
Flash Point: | 206.8 °C |
PSA: | 113.87000 |
LogP: | 4.85020 |
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The Poly(tetramethylene-3-methyltetramethylene ether)glycol bis(4-aminobenzoate), with the cas number 163578-99-2, is also called 4-[4-(4-aminobenzoyl)oxy-3-methyl-butoxy]butyl 4-aminobenzoate. Its molecular formula is C23H30N2O5.
The properties of the chemical are: (1)ACD/LogP: 4.31; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.31; (4)ACD/LogD (pH 7.4): 4.31; (5)#H bond acceptors: 7; (6)#H bond donors: 4; (7)#Freely Rotating Bonds: 16; (8)Polar Surface Area: 113.87 Å2; (9)Index of Refraction: 1.574; (10)Molar Refractivity: 116.6 cm3; (11)Molar Volume: 352.9 cm3; (12)Polarizability: 46.22×10-24cm3; (13)Surface Tension: 50.1 dyne/cm; (14)Enthalpy of Vaporization: 88.63 kJ/mol; (15)Vapour Pressure: 4.15×10-14 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: CC(CCOCCCCOC(=O)c1ccc(cc1)N)COC(=O)c2ccc(cc2)N
(2)InChI: InChI=1/C23H30N2O5/c1-17(16-30-23(27)19-6-10-21(25)11-7-19)12-15-28-13-2-3-14-29-22(26)18-4-8-20(24)9-5-18/h4-11,17H,2-3,12-16,24-25H2,1H3
(3)InChIKey: JIWNZVALGCBGQT-UHFFFAOYAU