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7585-39-9

Basic Information
CAS No.: 7585-39-9
Name: Beta-cyclodextrin
Article Data: 79
Cas Database
Molecular Structure:
Molecular Structure of 7585-39-9 (Beta-cyclodextrin)
Formula: C42H70O35
Molecular Weight: 1135
Synonyms: Schardinger b-dextrin;Stereoisomer of5,10,15,20,25,30,35-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;beta-Cycloheptaamylose;β-Cyclodextrin;beta cyclodextrin;Cycloheptaamylose(7CI);BW 7;BW 7(polysaccharide);Betadex;Cavatex W 7MCT;Celdex B100H;Celdex B 100z;Cibatex OC-CLD;Cycloheptaglucan;Cycloheptaglucosan;Dextrin, b-cyclo;Dexy Pearl 100;Kleptose;NSC 269471;NSC 314334;Rindex B;Ringdex B;RingdexBL;
EINECS: 231-493-2
Density: 1.624 g/cm3
Melting Point: 298-300 °C
Boiling Point: 1578.5oC at 760 mmHg
Flash Point: 908.5oC
Solubility: 18.5 g/L (25 °C) in water
Appearance: white powder
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36
Transport Information: N/A
PSA: 554.05000
LogP: -15.23060
Synthetic route

6A,6B,6D,6E-tetradeoxy-2A,2B,2C,2D,2E,2F,2G,3A,3B,3C,3D,3E,3F,3G,6C,6F,6G-heptadeca-O-benzyl-β-cyclodextrin

7585-39-9

β‐cyclodextrin

Conditions
ConditionsYield
With palladium 10% on activated carbon; hydrogen In tetrahydrofuran; water regioselective reaction;100%
67217-55-4

mono-6-deoxy-6-(p-tolylsulphonyl)-β-cyclodextrin

A

104867-20-1

Mono-3A,6A-anhydrocyclomaltoheptaose

B

7585-39-9

β‐cyclodextrin

Conditions
ConditionsYield
With sodium hydroxide In water at 40℃; for 11h;A 87.9%
B 8.2%
159496-21-6

mono-6-deoxy-6-formyl-β-cyclodextrin

7585-39-9

β‐cyclodextrin

Conditions
ConditionsYield
With sodium tetrahydroborate In water for 24h; Ambient temperature;72%
With sodium tetrahydroborate In methanol; water for 1h;
67217-55-4

mono-6-deoxy-6-(p-tolylsulphonyl)-β-cyclodextrin

A

29390-67-8

6(I)-amino-6(I)-deoxycyclomaltoheptaose

B

7585-39-9

β‐cyclodextrin

Conditions
ConditionsYield
With ammonia In water at 60℃; for 5h; Product distribution / selectivity;A 70%
B 30%
141484-64-2

C42H70O35*C37H47N3(2+)*2Br(1-)

A

141484-62-0

C37H47N3(2+)*2Br(1-)

B

7585-39-9

β‐cyclodextrin

Conditions
ConditionsYield
In water-d2 at 30℃; Equilibrium constant; Thermodynamic data; other temperatures; free energy of activation at 70 deg C;

C42H70O35*C6H13N3OS

A

95598-14-4

3-t-butyl-1-methyl-1-nitrosothiourea

B

7585-39-9

β‐cyclodextrin

Conditions
ConditionsYield
With acetate buffer at 37℃; Rate constant; dissociation constant and catalyzed rate constant of the inclusion complex is determined;
114987-36-9

C42H70O35*C12H14N2

A

7585-39-9

β‐cyclodextrin

B

25128-26-1

1,1'-dimethyl-1,1'-dihydro-4,4'-bipyridyl

Conditions
ConditionsYield
In water at 25℃; Equilibrium constant;
77164-53-5

prostacyclin*β-cyclodextrin

A

58962-34-8

7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-((E)-(S)-3-hydroxy-oct-1-enyl)-cyclopentyl]-6-oxo-heptanoic acid

B

7585-39-9

β‐cyclodextrin

Conditions
ConditionsYield
With phosphate buffer (pH=ca. 7); water at 10 - 30℃; Thermodynamic data; Kinetics; activation parameters: ΔS(excit.), ΔG(excit.), E investigated;
69377-76-0

C42H70O35*C21H34O5

A

63557-55-1

6-keto-PGF1α methyl ester

B

7585-39-9

β‐cyclodextrin

Conditions
ConditionsYield
With phosphate buffer (pH=ca. 7); water at 10 - 30℃; Thermodynamic data; Kinetics; activation parameters: ΔS(excit.), ΔG(excit.), E investigated;
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    Beta-Cyclodextrin Identification: Chemical Name: Beta-Cyclodextrin Synonyms: β-Cyclodextrin CAS No.: 7585-39-9;68168-23-0 Molecular Formula: C42H70O35 E-code:E459 Properties: Beta-cyclodextrin is a cyclic heptamer composed

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Specification

The beta-Cyclodextrin, with the CAS registry number 7585-39-9, has the systematic name Cycloheptapentylose. Its molecular formula is C42H70O35 and its classification codes are Carcinogens; Food additives; Noxae; Pharmaceutic aid [sequestering agent]; Reproductive Effect. Moreover, it belongs to the product categories Industrial / Fine Chemicals; Biochemistry; Cyclodextrins; Functional Materials; Macrocycles for Host-Guest Chemistry; Oligosaccharides; Sugars; Dextrins、Sugar & Carbohydrates; Cosmetic Ingredients & Chemicals.

Other characteristics of the beta-Cyclodextrin can be summarised as followings: (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)Polar Surface Area: 554.05 Å2; (11)Index of Refraction: 1.591; (12)Molar Refractivity: 236.118 cm3; (13)Molar Volume: 698.755 cm3; (14)Polarizability: 93.605×10-24cm3; (15)Surface Tension: 73.866 dyne/cm; (16)Density: 1.624 g/cm3; (17)Flash Point: 885.873 °C; (18)Enthalpy of Vaporization: 267.98 kJ/mol; (19)Boiling Point: 1541.179 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

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.InChI: InChI=1/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.InChIKey: WHGYBXFWUBPSRW-FOUAGVGXBA

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 330mg/kg (330mg/kg)   "Proceedings of the International Symposium on Cyclodextrins, 1st, 1981," Szejtli, J., ed., Hingham, MA, Kluwer Academic Pub., 1982Vol. 1, Pg. 109, 1982.
mouse LD50 oral > 12500mg/kg (12500mg/kg)   Pesticide Science. Vol. 11, Pg. 134, 1980.
mouse LD50 subcutaneous 412mg/kg (412mg/kg)   "Proceedings of the International Symposium on Cyclodextrins, 1st, 1981," Szejtli, J., ed., Hingham, MA, Kluwer Academic Pub., 1982Vol. 1, Pg. 109, 1982.
rat LD50 intraperitoneal 356mg/kg (356mg/kg)   "Proceedings of the International Symposium on Cyclodextrins, 1st, 1981," Szejtli, J., ed., Hingham, MA, Kluwer Academic Pub., 1982Vol. 1, Pg. 109, 1982.
rat LD50 intravenous 1008mg/kg (1008mg/kg)   American Journal of Pathology. Vol. 83, Pg. 367, 1976.
rat LD50 oral 18800mg/kg (18800mg/kg)   Oyo Yakuri. Pharmacometrics. Vol. 26, Pg. 287, 1983.
rat LD50 subcutaneous 3700mg/kg (3700mg/kg)   Oyo Yakuri. Pharmacometrics. Vol. 26, Pg. 287, 1983.