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| CAS No.: | 41669-30-1 |
|---|---|
| Name: | isooctadecyl isooctadecanoate |
| Molecular Structure: | |
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| Formula: | C36H72O2 |
| Molecular Weight: | 536.95568 |
| Synonyms: | Coster5088;Isostearyl isostearate;Pelemol II;Prisorine 2039;Prisorine ISIS 2039; |
| EINECS: | 255-485-3 |
| Density: | 0.856 g/cm3 |
| Boiling Point: | 537.7 °C at 760 mmHg |
| Flash Point: | 287.2 °C |
| Solubility: | 44μg/L at 20℃ |
| PSA: | 26.30000 |
| LogP: | 12.76440 |
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Specification
The Isooctadecanoic acid,isooctadecyl ester is an organic compound with the formula C36H72O2. The IUPAC name of this chemical is 16-methylheptadecyl 16-methylheptadecanoate. With the CAS registry number 41669-30-1, it is also named as isooctadecyl isooctadecanoate.
Physical properties about Isooctadecanoic acid,isooctadecyl ester are: (1)ACD/LogP: 17.34; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 17.34; (4)ACD/LogD (pH 7.4): 17.34; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)#H bond acceptors: 2; (10)#Freely Rotating Bonds: 32; (11)Polar Surface Area: 26.3 Å2; (12)Index of Refraction: 1.456; (13)Molar Refractivity: 170.52 cm3; (14)Molar Volume: 627 cm3; (15)Polarizability: 67.6×10-24cm3; (16)Surface Tension: 31.3 dyne/cm; (17)Density: 0.856 g/cm3; (18)Flash Point: 287.2 °C; (19)Enthalpy of Vaporization: 81.47 kJ/mol; (20)Boiling Point: 537.7 °C at 760 mmHg; (21)Vapour Pressure: 1.24E-11 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCCCCCCCCCCCCCCCC(C)C)CCCCCCCCCCCCCCC(C)C
(2)InChI: InChI=1/C36H72O2/c1-34(2)30-26-22-18-14-10-6-5-9-13-17-21-25-29-33-38-36(37)32-28-24-20-16-12-8-7-11-15-19-23-27-31-35(3)4/h34-35H,5-33H2,1-4H3
(3)InChIKey: ABEXEQSGABRUHS-UHFFFAOYAO
(4)Std. InChI: InChI=1S/C36H72O2/c1-34(2)30-26-22-18-14-10-6-5-9-13-17-21-25-29-33-38-36(37)32-28-24-20-16-12-8-7-11-15-19-23-27-31-35(3)4/h34-35H,5-33H2,1-4H3
(5)Std. InChIKey: ABEXEQSGABRUHS-UHFFFAOYSA-N