BETA-CYCLODEXTRIN

Iupac Name：(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

CAS No.: 7585-39-9

Molecular Weight：1134.987

Modify Date.: 2023-03-07 07:39

Introduction: Cyclodextrins refer to a family of compounds consisting of sugar molecules bound together in ring (cyclic oligosaccharides). It is produced from starch through enzymatic conversion. Beta-cyclodextrin is the 7-membered sugar ring molecular form of cyclodextrin. Cyclodextrin has various applications. In the pharmaceutical industry, it can be used as complexing agents for increasing the solubility of poorly soluble drug as well as increasing their bioavailability and stability. It can also alleviate the gastrointestinal drug irritation, and prevent drug-drug and drug-excipient interactions. It can also be used in food, pharmaceutical, drug delivery, and chemical industries, as well as agriculture and environmental engineering. View more+

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1. Names and Identifiers

1.1 Name: BETA-CYCLODEXTRIN
1.2 Synonyms: (1R,3S,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33S,35S,36S,37S,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 (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)-5,10,15,20,25,30,35-Heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,2 ,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.2.2.2.2.2.2]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol 7,29,32,34-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-Cyclodextrin b-Cyclodextrin (1.02127) B-cyclodextrin cell culture tested B-cyclodextrin crystalline BETA BYCLODEXTRIN beta-cycloamylose beta-Cyclodextrin hydrate betadex BW 7 CARAWAY CavaMax W 7 Celdex N Cvclodextrin Cycloglucans cycloheptaamylose Cycloheptaglucosan cycloheptapentylose cyclomaltoheptaose EINECS 231-493-2 FEMA 4028 Klep MFCD00078139 SCHARDINGER BETA-DEXTRIN Schardinger β-Dextrin β-CYCLODEXTRIN

1.3 CAS No.: 7585-39-9

1.4 CID: 444041

1.5 EINECS(EC#): 231-493-2

1.6 Molecular Formula: C42H70O35 (isomer)

1.7 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

1.8 InChkey: WHGYBXFWUBPSRW-FOUAGVGXSA-N

1.9 Canonical Smiles: C(C1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(O2)C(C8O)O)CO)CO)CO)CO)CO)CO)O)O)O

1.10 Isomers 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. Properties

2.1 Density: 1.624

2.1 Melting point: >260?°C (dec.)(lit.)

2.1 Boiling point: 1578.5°C at 760 mmHg

2.1 Refractive index: 1.7500 (estimate)

2.1 Flash Point: 908.5°C

2.1 Precise Quality: 1134.37000

2.1 PSA: 554.05000

2.1 logP: -15.23060

2.1 Solubility: 1 M NaOH: 50?mg/mL

2.2 Appearance: DryPowder, Liquid; Liquid

2.3 Storage: +15C to +30C

2.4 Chemical Properties: white powder

2.5 Color/Form: white

2.6 PH: 5.0-8.0 (1% in solution, Ph Eur)

2.7 pKa: 11.73±0.70(Predicted)

2.8 Water Solubility: H2O: 1 M NaOH: 50?mg/mL

2.9 Stability: Stable. Incompatible with strong oxidizing agents.

2.10 StorageTemp: room temp

3. Safety and Handling

3.1 Hazard Codes: Xi

3.1 Risk Statements: R36/37/38

3.1 Safety Statements: S26;S36

3.1 RIDADR: NONH for all modes of transport

3.1 WGK Germany: 2

3.1 RTECS: GU2293000

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)	No symbol.
Signal word	No signal word.
Hazard statement(s)	none
Precautionary statement(s)
Prevention	none
Response	none
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

5. NMR Spectrum

6. Synthesis Route

7585-39-9Total: 38 Synthesis Route

2106-10-7

7585-39-9 224 Suppliers

10016-20-3 157 Suppliers

Literatures:
Tetrahedron Letters, , vol. 27, # 46 p. 5605 - 5608
Yield: ~36%

9005-25-8 295 Suppliers

7585-39-9 224 Suppliers

17465-86-0 119 Suppliers

10016-20-3 157 Suppliers

Literatures:
Bioscience, biotechnology, and biochemistry, , vol. 67, # 2 p. 334 - 340
Yield: null

17465-86-0 119 Suppliers

7585-39-9 224 Suppliers

Literatures:
Tetrahedron, , vol. 60, # 3 p. 799 - 806
Yield: null

View all

7. Precursor and Product

precursor:

89573-74-0

69377-76-0

112269-46-2

112269-47-3

2106-10-7

32259-70-4

114429-20-8

84216-71-7

84648-78-2

112240-48-9

68419-51-2

77164-53-5

128660-72-0

137537-75-8

17465-86-0

80800-16-4

104723-62-8

98169-85-8

80822-21-5

67217-55-4

159496-21-6

116060-89-0

80800-15-3

9005-25-8

View all

product :

23739-88-0

51166-71-3

84216-71-7

14864-24-5

133-99-3

105568-36-3

111689-01-1

34612-38-9

126403-39-2

126403-38-1

50-99-7

126403-40-5

495-78-3

129499-78-1

554-84-7

104723-60-6

1481-92-1

14161-73-0

98-86-2

6401-81-6

55216-11-0

14161-72-9

121801-65-8

729-43-1

1109-28-0

585-34-2

View all

8. Other Information

8.0 Usage: Use to solubilize non-polar compounds such as fatty acids, lipids and cholesterol. Reported useful for the selective precipitation of enantiomeric, positional or structural isomersβ-Cyclodextrin is used with dansyl chloride to form water-soluble complexes for fluorescent labeling of proteins. It is an active ingredient of household odor eliminator. It is also used in personal care products like toothpastes, skin creams and dusting powders. It finds applications in the cosmetic industry for products like detergents and perfumes for the controlled release of fragrances. Further, it is used to produce HPLC columns allowing chiral enantiomers separation. In addition to this, it is used to decrease the level of cholesterol in milk fat.

8.1 Mesh: Substances used in the processing or storage of foods or animal feed including ANTIOXIDANTS; FOOD PRESERVATIVES; FOOD COLORING AGENTS; FLAVORING AGENTS; ANTI-INFECTIVE AGENTS; EXCIPIENTS and other similarly used substances. Many of the same substances are used as PHARMACEUTIC AIDS. (See all compounds classified as Food Additives.)|Compounds that bind to and reduce the biological availability of a chemical or pharmaceutical agent. (See all compounds classified as Sequestering Agents.)

8.2 Mesh Entry Terms: beta-cyclodextrin

8.3 Manufacturing Info: .beta.-Cyclodextrin: ACTIVE

8.4 Use Classification: EPA Safer Chemical Functional Use Classes -> Uncategorized|Safer Chemical Classes -> Green circle - The chemical has been verified to be of low concern|Food additives|Cosmetics -> Absorbent; Chelating

8.5 Merck: 14,2718

8.6 BRN: 78623

8.7 毒性: ADI O～5(FAO/WHO，2001)。

8.8 Description: Cyclodextrins refer to a family of compounds consisting of sugar molecules bound together in ring (cyclic oligosaccharides). It is produced from starch through enzymatic conversion. Beta-cyclodextrin is the 7-membered sugar ring molecular form of cyclodextrin. Cyclodextrin has various applications. In the pharmaceutical industry, it can be used as complexing agents for increasing the solubility of poorly soluble drug as well as increasing their bioavailability and stability. It can also alleviate the gastrointestinal drug irritation, and prevent drug-drug and drug-excipient interactions. It can also be used in food, pharmaceutical, drug delivery, and chemical industries, as well as agriculture and environmental engineering.

8.9 References: https://en.wikipedia.org/wiki/Cyclodextrin
https://notendur.hi.is/thorstlo/general.pdf

8.10 Chemical Properties: white powder

8.11 Chemical Properties: Cyclodextrins occur as white, practically odorless, fine crystalline powders, having a slightly sweet taste. Some cyclodextrin derivatives occur as amorphous powders.

8.12 Chemical Properties: A biennial herbaceous plant very common in Europe, Asia, Africa and the United States, it has a tapering fleshy root, furrowed stem, finely cut feathery leaves, umbels of small flower heads in midsummer, and capsules containing two curved narrow seeds. The plant grows to about 60 cm and it blooms from May to July. The part used is the fruit, containing approximately 15% of fixed oils and 3 to 7% of essential oil. Caraway has a warm, biting flavor with a strong, fatty, harsh undernote.

8.13 Chemical Properties: beta Cyclodextrin is a virtually odorless, slightly sweet-tasting, white or almost white crystalline solid or fine powder.

8.14 Occurrence: A derivative of naturally occurring starch.

8.15 Uses: Use to solubilize non-polar compounds such as fatty acids, lipids and cholesterol. Reported useful for the selective precipitation of enantiomeric, positional or structural isomersβ-Cyclodextrin is used with dansyl chloride to form water-soluble complexes for fluorescent labeling of proteins. It is an active ingredient of household odor eliminator. It is also used in personal care products like toothpastes, skin creams and dusting powders. It finds applications in the cosmetic industry for products like detergents and perfumes for the controlled release of fragrances. Further, it is used to produce HPLC columns allowing chiral enantiomers separation. In addition to this, it is used to decrease the level of cholesterol in milk fat.

8.16 Uses: β-Cyclodextrin is a cyclic oligosaccharide produced from starch via enzymatic conversion. β-Cyclodextrin is commonly used to produce HPLC columns allowing chiral enantiomers separation.

8.17 Production Methods: Cyclodextrins are manufactured by the enzymatic degradation of starch using specialized bacteria. For example, β-cyclodextrin is produced by the action of the enzyme cyclodextrin glucosyltransferase upon starch or a starch hydrolysate. An organic solvent is used to direct the reaction that produces β-cyclodextrin, and to prevent the growth of microorganisms during the enzymatic reaction. The insoluble complex of β-cyclodextrin and organic solvent is separated from the noncyclic starch, and the organic solvent is removed in vacuo so that less than 1 ppm of solvent remains in the β-cyclodextrin. The β-cyclodextrin is then carbon treated and crystallized from water, dried, and collected.

8.18 Preparation: Usually produced commercially from Bacillus macerans or B. circulans fermentation of starch or starch hydrolysate.

8.19 Essential oil composition: In addition to carvone, the oil contains d-limonene, carveol, diacetyl furfural, methyl alcohol, acetic aldehyde and other substances. Caraway oil consists of 3.5 to 7% volatile and fatty oils; resin, sugar, tannin, mucilage.

8.20 Taste threshold values: Reported to have a taste threshold value lower than that of sucrose with a detection level of 3.9 to 27 ppm and a recognition level of 11 to 52 ppm

8.21 General Description: Beta-Cyclodextrin is the most abundant and cheap cyclic oligosaccharide that forms inclusion complexes with several drug molecules. Its main application is in tablet and capsule formulations.
Pharmaceutical secondary standards for application in quality control, provide pharma laboratories and manufacturers with a convenient and cost-effective alternative to the preparation of in-house working standards.

9. Computational chemical data

Molecular Weight: 1134.987g/mol
Molecular Formula: C₄₂H₇₀O₃₅
Compound Is Canonicalized: True
XLogP3-AA: -15
Exact Mass: 1134.3697639
Monoisotopic Mass: 1134.3697639
Complexity: 1480
Rotatable Bond Count: 7
Hydrogen Bond Donor Count: 21
Hydrogen Bond Acceptor Count: 35
Topological Polar Surface Area: 554
Heavy Atom Count: 77
Defined Atom Stereocenter Count: 35
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcfB8PgAAAAAAAAAAAAAAAAAAAAAAAAAkSJEiQAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAAiQAAFAAAHAAHAYAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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