Basic information
- Name:
3,6,9,12-Tetraoxatetradecan-1-ol,14-(4-nonylphenoxy)-
- Superlist Name:
- Nonoxynol-5
- CAS No.:
20636-48-0
- Molecular Structure:
- Formula:
- C25H44O6
- Molecular Weight:
- 440.31
- Synonyms:
- 3,6,9,12-Tetraoxatetradecan-1-ol,14-(p-nonylphenoxy)- (7CI,8CI);Pentaethylene glycol 4-nonylphenyl ether;Pentaethyleneglycol mono(p-nonylphenyl) ether;Pentaoxyethylene mono(4-nonylphenyl) ether;SINOPOL 960H;14-(4-Nonylphenoxy)-3,6,9,12-tetraoxatetradecan-1-ol;
- Density:
- 1.017 g/cm3
- Boiling Point:
- 541.214 °C at 760 mmHg
- Flash Point:
- 281.116 °C
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Specification
The 3,6,9,12-Tetraoxatetradecan-1-ol,14-(4-nonylphenoxy)-, with the CAS registry number 20636-48-0, is also known as Pentaoxyethylene mono(4-nonylphenyl) ether. This chemical's molecular formula is C25H44O6 and molecular weight is 440.31. What's more, its systematic name is 14-(4-Nonylphenoxy)-3,6,9,12-tetraoxatetradecan-1-ol.
Physical properties of 3,6,9,12-Tetraoxatetradecan-1-ol,14-(4-nonylphenoxy)- are: (1)ACD/LogP: 4.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.72; (4)ACD/LogD (pH 7.4): 4.72; (5)ACD/BCF (pH 5.5): 2275.44; (6)ACD/BCF (pH 7.4): 2275.44; (7)ACD/KOC (pH 5.5): 8802.04; (8)ACD/KOC (pH 7.4): 8802.04; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 24; (12)Polar Surface Area: 66.38 Å2; (13)Index of Refraction: 1.489; (14)Molar Refractivity: 125.122 cm3; (15)Molar Volume: 433.316 cm3; (16)Polarizability: 49.602×10-24cm3; (17)Surface Tension: 37.53 dyne/cm; (18)Density: 1.017 g/cm3; (19)Flash Point: 281.116 °C; (20)Enthalpy of Vaporization: 86.2 kJ/mol; (21)Boiling Point: 541.214 °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(c1ccc(cc1)CCCCCCCCC)CCOCCOCCOCCOCCO
(2)Std. InChI: InChI=1S/C25H44O6/c1-2-3-4-5-6-7-8-9-24-10-12-25(13-11-24)31-23-22-30-21-20-29-19-18-28-17-16-27-15-14-26/h10-13,26H,2-9,14-23H2,1H3
(3)Std. InChIKey: PITRRWWILGYENJ-UHFFFAOYSA-N