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| CAS No.: | 93776-46-6 |
|---|---|
| Name: | Didocosyl hydrogen citrate |
| Molecular Structure: | |
 |
|
| Formula: | C50H96O7 |
| Molecular Weight: | 809.29 |
| Synonyms: | didocosyl hydrogen citrate |
| EINECS: | 297-976-5 |
| Density: | 0.948 g/cm3 |
| Boiling Point: | 819.2 °C at 760 mmHg |
| Flash Point: | 215.9 °C |
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Specification
This chemical is called Didocosyl hydrogen citrate, and it can also be named as 5-docosoxy-3-docosoxycarbonyl-3-hydroxy-5-oxo-pentanoic acid. With the molecular formula of C50H96O7, its molecular weight is 809.29. The CAS registry number of this chemical is 93776-46-6.
Other characteristics of the Didocosyl hydrogen citrate can be summarised as followings: (1)ACD/LogP: 21.73; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 19.96; (4)ACD/LogD (pH 7.4): 18.32 ; (5)#H bond acceptors: 7; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 50; (8)Polar Surface Area: 110.13 Å2; (9)Index of Refraction: 1.475; (10)Molar Refractivity: 240.3 cm3; (11)Molar Volume: 853 cm3; (12)Polarizability: 95.26×10-24cm3; (13)Surface Tension: 37 dyne/cm; (14)Density: 0.948 g/cm3; (15)Flash Point: 215.9 °C; (16)Enthalpy of Vaporization: 135.53 kJ/mol; (17)Boiling Point: 819.2 °C at 760 mmHg; (18)Vapour Pressure: 4.28E-31 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(O)CC(O)(CC(=O)OCCCCCCCCCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCCCCCCCCCCC
2.InChI: InChI=1/C50H96O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-56-48(53)46-50(55,45-47(51)52)49(54)57-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h55H,3-46H2,1-2H3,(H,51,52
3.InChIKey: GAPKKWUPBDRGSG-UHFFFAOYAW