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CAS No.: | 94139-21-6 |
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Name: | Sucrose pentalaurate |
Molecular Structure: | |
Formula: | C72H132O16 |
Molecular Weight: | 1253.80888 |
Synonyms: | [(2R, 3R, 4S, 5S)-3, 4-Di(dodecanoyloxy)-5-[(2R, 3R, 4S, 5S, 6R)-3-dodecanoyloxy-4, 5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(dodecanoyloxymethyl)oxolan-2-yl]methyl dodecanoate; |
EINECS: | 303-036-8 |
Density: | 1.06 g/cm3 |
Boiling Point: | 1038.9 °C at 760 mmHg |
Flash Point: | 249.1 °C |
PSA: | 219.88000 |
LogP: | 16.96340 |
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The Sucrose pentalaurate, with the CAS registry number of 94139-21-6, is also known as [(2R, 3R, 4S, 5R, 6R)-6-[(2S, 3S, 4R, 5R)-3, 4-Di(dodecanoyloxy)-2, 5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxy-4, 5-di(dodecanoyloxy)-2-(hydroxymethyl)tetrahydropyran-3-yl] dodecanoate. Its EINECS registry number is 303-036-8. This chemical's molecular formula is C72H132O16 and molecular weight is 1253.80888. What's more, its IUPAC name is [(2R, 3R, 4S, 5S)-3, 4-Di(dodecanoyloxy)-5-[(2R, 3R, 4S, 5S, 6R)-3-dodecanoyloxy-4, 5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(dodecanoyloxymethyl)oxolan-2-yl]methyl dodecanoate.
Physical properties about Sucrose pentalaurate are: (1)ACD/LogP: 28.13; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 28.13; (4)ACD/LogD (pH 7.4): 28.13; (5)#H bond acceptors: 16; (6)#H bond donors: 3; (7)#Freely Rotating Bonds: 68; (8)Polar Surface Area: 219.88 Å2; (9)Index of Refraction: 1.505; (10)Molar Refractivity: 350.33 cm3; (11)Molar Volume: 1180 cm3; (12)Surface Tension: 46.1 dyne/cm; (13)Density: 1.06 g/cm3; (14)Flash Point: 249.1 °C; (15)Enthalpy of Vaporization: 172.01 kJ/mol; (16)Boiling Point: 1038.9 °C at 760 mmHg; (17)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: CCCCCCCCCCCC(=O)O[C@H]1[C@H](O[C@H](CO)[C@@H](OC(=O)CCCCCCCCCCC)[C@@H]1OC(=O)CCCCCCCCCCC)O[C@]2(CO)O[C@H](CO)[C@@H](OC(=O)CCCCCCCCCCC)[C@@H]2OC(=O)CCCCCCCCCCC
(2) InChI: InChI=1/C72H132O16/c1-6-11-16-21-26-31-36-41-46-51-61(76)82-66-59(56-73)81-71(69(85-64(79)54-49-44-39-34-29-24-19-14-9-4)68(66)84-63(78)53-48-43-38-33-28-23-18-13-8-3)88-72(58-75)70(86-65(80)55-50-45-40-35-30-25-20-15-10-5)67(60(57-74)87-72)83-62(77)52-47-42-37-32-27-22-17-12-7-2/h59-60,66-71,73-75H,6-58H2,1-5H3/t59-,60-,66-,67-,68+,69-,70+,71-,72+/m1/s1
(3) InChIKey: PIQIFOGXOVMODU-ICUSMKBQBS