Basic information
- Name:
3,6,9,12,15,18,21,24-Octaoxahexacosan-1-ol,26-(nonylphenoxy)-, 1-(dihydrogen phosphate)
- Superlist Name:
- 26-(Nonylphenoxy)-3,6,9,12,15,18,21,24-octaoxahexacosan-1-yl dihydrogen phosphate
- CAS No.:
66197-78-2
- Molecular Structure:
- Formula:
- C33H61O13P
- Molecular Weight:
- 696.80
- Synonyms:
- 3,6,9,12,15,18,21,24-Octaoxahexacosan-1-ol,26-(nonylphenoxy)-, dihydrogen phosphate (9CI);SINONATE 964HP;Nonoxynol-9 phosphate;(Nonylphenol nona(oxyethylene)) dihydrogen phosphate;
- EINECS:
- 266-231-6
- Density:
- 1.126 g/cm3
- Boiling Point:
- 738.169 °C at 760 mmHg
- Flash Point:
- 400.231 °C
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Specification
The 3, 6, 9, 12, 15, 18, 21, 24-Octaoxahexacosan-1-ol, 26-(nonylphenoxy)-, 1-(dihydrogen phosphate), with the CAS registry number 66197-78-2, is also known as 26-(2-Nonylphenoxy)-3, 6, 9, 12, 15, 18, 21, 24-octaoxahexacos-1-yl dihydrogen phosphate. Its EINECS registry number is 266-231-6. This chemical's molecular formula is C33H61O13P and molecular weight is 696.80. What's more, its systematic name is 2-[2-[2-[2-[2-[2-[2-[2-[2-(2-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl dihydrogen phosphate.
Physical properties about 3, 6, 9, 12, 15, 18, 21, 24-Octaoxahexacosan-1-ol, 26-(nonylphenoxy)-, 1-(dihydrogen phosphate) are: (1)ACD/LogP: 2.504; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -0.82; (4)ACD/LogD (pH 7.4): -1.76; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 13; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 37; (12)Polar Surface Area: 159.64 Å2; (13)Index of Refraction: 1.491; (14)Molar Refractivity: 179.32 cm3; (15)Molar Volume: 618.835 cm3; (16)Polarizability: 71.088×10-24cm3; (17)Surface Tension: 42.27 dyne/cm; (18)Density: 1.126 g/cm3; (19)Flash Point: 400.231 °C; (20)Enthalpy of Vaporization: 113.015 kJ/mol; (21)Boiling Point: 738.169 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1) SMILES: OP(O)(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOc1ccccc1CCCCCCCCC
(2) InChI: InChI=1/C33H61O13P/c1-2-3-4-5-6-7-8-11-32-12-9-10-13-33(32)45-30-28-43-26-24-41-22-20-39-18-16-37-14-15-38-17-19-40-21-23-42-25-27-44-29-31-46-47(34,35)36/h9-10,12-13H,2-8,11,14-31H2,1H3,(H2,34,35,36)
(3) InChIKey: FVWKLGOINOMUFC-UHFFFAOYAW
