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| CAS No.: | 25915-57-5 |
|---|---|
| Name: | Sucrose dilaurate |
| Molecular Structure: | |
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| Formula: | C36H66O13 |
| Molecular Weight: | 706.90144 |
| Synonyms: | [(2S,3R,4S,5R,6R)-2-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2-dodecanoyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] dodecanoate; |
| EINECS: | 247-345-5 |
| Density: | 1.21 g/cm3 |
| Boiling Point: | 795.2 °C at 760 mmHg |
| Flash Point: | 233.2 °C |
| PSA: | 212.67000 |
| LogP: | 2.93640 |
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Specification
The Sucrose dilaurate, with the CAS registry number 25915-57-5, is also known as CID5484289. Its EINECS registry number is 247-345-5. This chemical's molecular formula is C36H66O13 and molecular weight is 706.90144. Its IUPAC name is called [(2S,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2-dodecanoyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] dodecanoate.
Physical properties of Sucrose dilaurate: (1)ACD/LogP: 10.33; (2)# of Rule of 5 Violations: 4; (3)ACD/LogD (pH 5.5): 10.33; (4)ACD/LogD (pH 7.4): 10.33; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 9928909; (8)ACD/KOC (pH 7.4): 9928745; (9)#H bond acceptors: 13; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 35; (12)Index of Refraction: 1.531; (13)Molar Refractivity: 182.64 cm3; (14)Molar Volume: 589.9 cm3; (15)Surface Tension: 55.1 dyne/cm; (16)Density: 1.19 g/cm3; (17)Flash Point: 233.2 °C; (18)Enthalpy of Vaporization: 131.74 kJ/mol; (19)Boiling Point: 795.2 °C at 760 mmHg; (20)Vapour Pressure: 3.1E-29 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCCCCCCCCC(=O)OC1C(C(C(OC1(C2(C(C(C(O2)CO)O)O)CO)OC(=O)CCCCCCCCCCC)CO)O)O
(2)Isomeric SMILES: CCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@]1([C@@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)OC(=O)CCCCCCCCCCC)CO)O)O
(3)InChI: InChI=1S/C36H66O13/c1-3-5-7-9-11-13-15-17-19-21-28(40)46-34-32(44)30(42)26(23-37)48-36(34,35(25-39)33(45)31(43)27(24-38)47-35)49-29(41)22-20-18-16-14-12-10-8-6-4-2/h26-27,30-34,37-39,42-45H,3-25H2,1-2H3/t26-,27-,30-,31-,32+,33+,34-,35+,36+/m1/s1
(4)InChIKey: BMHNFXNMWLKAIM-VDZNHIKYSA-N