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27176-95-0

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Basic Information
CAS No.: 27176-95-0
Name: NONOXYNOL-3
Molecular Structure:
Molecular Structure of 27176-95-0 (NONOXYNOL-3)
Formula: C21H36O4
Molecular Weight: 352.26
Synonyms: 2-{2-[2-(2-Nonylphenoxy)ethoxy]ethoxy}ethanol;Triethylene glycol nonylphenyl ether;Nonoxynol-3;
Density: 0.994 g/cm3
Boiling Point: 472.911 °C at 760 mmHg
Flash Point: 239.808 °C
PSA: 47.92000
LogP: 4.38400
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Specification

The Ethanol,2-[2-[2-(nonylphenoxy)ethoxy]ethoxy]-, with the CAS registry number 27176-95-0, is also known as Triethylene glycol nonylphenyl ether. This chemical's molecular formula is C21H36O4 and molecular weight is 352.26. What's more, its systematic name is 2-{2-[2-(2-Nonylphenoxy)ethoxy]ethoxy}ethanol.

Physical properties of Ethanol,2-[2-[2-(nonylphenoxy)ethoxy]ethoxy]- are: (1)ACD/LogP: 5.517; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.52; (4)ACD/LogD (pH 7.4): 5.52; (5)ACD/BCF (pH 5.5): 9177.79; (6)ACD/BCF (pH 7.4): 9177.79; (7)ACD/KOC (pH 5.5): 23884.60; (8)ACD/KOC (pH 7.4): 23884.60; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 18; (12)Polar Surface Area: 47.92 Å2; (13)Index of Refraction: 1.493; (14)Molar Refractivity: 103.1 cm3; (15)Molar Volume: 354.565 cm3; (16)Polarizability: 40.872×10-24cm3; (17)Surface Tension: 36.92 dyne/cm; (18)Density: 0.994 g/cm3; (19)Flash Point: 239.808 °C; (20)Enthalpy of Vaporization: 77.53 kJ/mol; (21)Boiling Point: 472.911 °C at 760 mmHg ; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O(c1ccccc1CCCCCCCCC)CCOCCOCCO
(2)Std. InChI: InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-11-20-12-9-10-13-21(20)25-19-18-24-17-16-23-15-14-22/h9-10,12-13,22H,2-8,11,14-19H2,1H3
(3)Std. InChIKey: GDSSTYXBZTUGSJ-UHFFFAOYSA-N