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51437-95-7

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Basic Information
CAS No.: 51437-95-7
Name: TRIETHYLENE GLYCOL MONO(P-NONYLPHENYL) ETHER
Molecular Structure:
Molecular Structure of 51437-95-7 (TRIETHYLENE GLYCOL MONO(P-NONYLPHENYL) ETHER)
Formula: C21H36O4
Molecular Weight: 352.514
Synonyms: Triethylene glycol mono(p-nonylphenyl)ether;SINOPOL 962HH;
Density: 0.994 g/cm3
Boiling Point: 472.9 °C at 760 mmHg
Flash Point: 239.8 °C
Solubility: 5.88mg/L(20.5 oC)
PSA: 47.92000
LogP: 4.38400
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Specification

The CAS registry number of Ethanol,2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]- is 51437-95-7. This chemical is also named as Triethylene glycol mono(p-nonylphenyl) ether isomer mix. In addition, its molecular formula is C21H36O4 and molecular weight is 352.50814. Its systematic name and IUPAC name are the same which is called 2-{2-[2-(4-nonylphenoxy)ethoxy]ethoxy}ethanol.

Physical properties about Ethanol,2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]- are: (1)ACD/LogP: 5.44; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.44; (4)ACD/LogD (pH 7.4): 5.44; (5)ACD/BCF (pH 5.5): 7970.08; (6)ACD/BCF (pH 7.4): 7970.08; (7)ACD/KOC (pH 5.5): 21590.22; (8)ACD/KOC (pH 7.4): 21590.22; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 18; (12)Index of Refraction: 1.493; (13)Molar Refractivity: 103.1 cm3; (14)Molar Volume: 354.5 cm3; (15)Surface Tension: 36.9 dyne/cm; (16)Density: 0.994 g/cm3; (17)Flash Point: 239.8 °C; (18)Enthalpy of Vaporization: 77.53 kJ/mol; (19)Boiling Point: 472.9 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: O(c1ccc(cc1)CCCCCCCCC)CCOCCOCCO
(2)InChI: InChI=1/C21H36O4/c1-2-3-4-5-6-7-8-9-20-10-12-21(13-11-20)25-19-18-24-17-16-23-15-14-22/h10-13,22H,2-9,14-19H2,1H3
(3)InChIKey: ZIJRVWRFZGXKMY-UHFFFAOYAT