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| CAS No.: | 25637-84-7 |
|---|---|
| Name: | 1,3-DIOLEIN |
| Molecular Structure: | |
 |
|
| Formula: | C39H72O5 |
| Molecular Weight: | 620.99 |
| Synonyms: | Nikkol DGO 80;9-Octadecenoic acid (9Z)-,esters,diester with 1,2,3-propanetriol;Glycerol dioleate; |
| EINECS: | 247-144-2 |
| Density: | 0.934 g/cm3 |
| Melting Point: | 12 °C |
| Boiling Point: | 678.3 °C at 760 mmHg |
| Flash Point: | 189.2 °C |
| Appearance: | white to off-white soft solid |
| PSA: | 72.83000 |
| LogP: | 11.50870 |
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Specification
This chemical is called Glyceryl dioleate, and its systematic name is 2-hydroxypropane-1,3-diyl bisoctadec-9-enoate. With the molecular formula of C39H72O5, its molecular weight is 620.99. The CAS registry number of this chemical is 25637-84-7. Additionally, it should be stored at the temperature of -20°C.
Other characteristics of the Glyceryl dioleate can be summarised as followings: (1)ACD/LogP: 15.43; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 15.43; (4)ACD/LogD (pH 7.4): 15.43; (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: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 37; (12)Polar Surface Area: 61.83 Å2; (13)Index of Refraction: 1.477; (14)Molar Refractivity: 187.88 cm3; (15)Molar Volume: 664.3 cm3; (16)Polarizability: 74.48×10-24cm3; (17)Surface Tension: 35.5 dyne/cm; (18)Density: 0.934 g/cm3; (19)Flash Point: 189.2 °C; (20)Enthalpy of Vaporization: 113.9 kJ/mol; (21)Boiling Point: 678.3 °C at 760 mmHg; (22)Vapour Pressure: 2.58E-21 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(OCC(O)COC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCC=CCCCCCCCC
2.InChI: InChI=1/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40H,3-16,21-36H2,1-2H3
3.InChIKey: DRAWQKGUORNASA-UHFFFAOYAB