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CAS No.: | 68168-23-0 |
---|---|
Name: | beta-Cyclodextrin hydrate |
Molecular Structure: | |
Formula: | C42H70O35 |
Molecular Weight: | 1134.98 |
Synonyms: | beta-Cyclodextrin hydrate;beta-Cycloamylose;beta-Cyclodextrin;(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-Heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol (non-preferred name);b-Cycloamylose; |
EINECS: | 231-493-2 |
Density: | 1.624 g/cm3 |
Melting Point: | 298-300 °C |
Boiling Point: | 1541.179 °C at 760 mmHg |
Flash Point: | 885.873 °C |
Solubility: | Water: 18.5 g/L (25 °C) |
Appearance: | White crystalline powder |
Risk Codes: | R36/37/38 |
Safety: | 24/25 |
PSA: | 554.05000 |
LogP: | -15.23060 |
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The Betadex with CAS registry number of 68168-23-0 is also known as b-Cycloamylose. The systematic name is (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-Heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol (non-preferred name). Its EINECS registry number is 231-493-2. In addition, the formula is C42H70O35 and the molecular weight is 1134.98. This chemical is a white crystalline powder that soluble in water. It can be used for organic synthesis and also used as pharmaceutical excipient, food additive. During using it, avoid contact with skin and eyes.
Physical properties about avoid contact with skin and eyes are: (1)ACD/LogP: -13.96; (2)# of Rule of 5 Violations: 3; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 35; (8)#H bond donors: 21; (9)#Freely Rotating Bonds: 28; (10)Index of Refraction: 1.591; (11)Molar Refractivity: 236.118 cm3; (12)Molar Volume: 698.755 cm3; (13)Surface Tension: 73.866 dyne/cm; (14)Density: 1.624 g/cm3; (15)Flash Point: 885.873 °C; (16)Enthalpy of Vaporization: 267.98 kJ/mol; (17)Boiling Point: 1541.179 °C at 760 mmHg; (18)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
1. SMILES:C([C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@H](O2)[C@@H]([C@H]8O)O)CO)CO)CO)CO)CO)CO)O)O)O
2. Std. InChI:InChI=1S/C42H70O35/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51/h8-63H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m1/s1
3. Std. InChIKey:WHGYBXFWUBPSRW-FOUAGVGXSA-N