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| CAS No.: | 2778-96-3 |
|---|---|
| Name: | STEARYL STEARATE |
| Molecular Structure: | |
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| Formula: | C36H72O2 |
| Molecular Weight: | 536.966 |
| Synonyms: | n-Octadecyl stearate;Stearyl stearate; |
| EINECS: | 220-476-5 |
| Density: | 0.857 g/cm3 |
| Melting Point: | 62 °C |
| Boiling Point: | 549.1 °C at 760 mmHg |
| Flash Point: | 297 °C |
| Solubility: | 0ng/L at 25℃ |
| Appearance: | white powder or platelets |
| Safety: | 24/25 |
| PSA: | 26.30000 |
| LogP: | 13.05260 |
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Specification
The Octadecyl stearate, with the CAS registry number of 2778-96-3, is also known as n-Octadecyl stearate. Its EINECS registry number is 220-476-5. This chemical's molecular formula is C36H72O2 and molecular weight is 536.96. What's more, its systematic name is Octadecyl octadecanoate. In addition, you should avoid contact with skin and eyes. Besides, it must be stored in airtight containers and placed in a dry, cool place at 2-8 °C.
Physical properties about the Octadecyl stearate are: (1)ACD/LogP: 17.71; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 17.71; (4)ACD/LogD (pH 7.4): 17.71; (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)#H bond donors: 0; (11)#Freely Rotating Bonds: 34; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.457; (14)Molar Refractivity: 170.6 cm3; (15)Molar Volume: 626.2 cm3; (16)Surface Tension: 31.9 dyne/cm; (17)Density: 0.857 g/cm3; (18)Flash Point: 297 °C; (19)Enthalpy of Vaporization: 82.89 kJ/mol; (20)Boiling Point: 549.1 °C at 760 mmHg; (21)Vapour Pressure: 4.14E-12 mmHg at 25 °C.
Preparation: this chemical is prepared by reaction of Octadecanoic acid with Octadecan-1-ol. The reaction needs catalyst Iodine. The reaction time is 10 hours. The yield is about 89 %.
You can still convert the following datas into molecular structure:
(1) SMILES:O=C(OCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC
(2) InChI:InChI=1/C36H72O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-35H2,1-2H3
(3) InChIKey:NKBWPOSQERPBFI-UHFFFAOYAI