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Merck
CN

H4645

Heptakis(2,3,6-tri-O-methyl)-β-cyclodextrin

≥90%

Synonym(s):

2,3,6-Tri-O-methyl-β-cyclodextrin, Trimethyl-β-cyclodextrin

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About This Item

Empirical Formula (Hill Notation):
C63H112O35
CAS Number:
55216-11-0
Molecular Weight:
1429.54
UNSPSC Code:
12352005
NACRES:
NA.22
PubChem Substance ID:
24895649
MDL number:
MFCD00010728
Beilstein/REAXYS Number:
78748

Key Documents

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InChI

1S/C63H112O35/c1-64-22-29-36-43(71-8)50(78-15)57(85-29)93-37-30(23-65-2)87-59(52(80-17)44(37)72-9)95-39-32(25-67-4)89-61(54(82-19)46(39)74-11)97-41-34(27-69-6)91-63(56(84-21)48(41)76-13)98-42-35(28-70-7)90-62(55(83-20)49(42)77-14)96-40-33(26-68-5)88-60(53(81-18)47(40)75-12)94-38-31(24-66-3)86-58(92-36)51(79-16)45(38)73-10/h29-63H,22-28H2,1-21H3/t29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43+,44+,45+,46+,47+,48+,49+,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-/m1/s1

SMILES string

COC[C@H]1O[C@@H]2O[C@@H]3[C@@H](COC)O[C@H](O[C@@H]4[C@@H](COC)O[C@H](O[C@@H]5[C@@H](COC)O[C@H](O[C@@H]6[C@@H](COC)O[C@H](O[C@@H]7[C@@H](COC)O[C@H](O[C@@H]8[C@@H](COC)O[C@H](O[C@H]1[C@H](OC)[C@H]2OC)[C@H](OC)[C@H]8OC)[C@H](OC)[C@H]7OC)[C@H](OC)[C@H]6OC)[C@H](OC)[C@H]5OC)[C@H](OC)[C@H]4OC)[C@H](OC)[C@H]3OC

InChI key

DSDAICPXUXPBCC-MWDJDSKUSA-N

assay

≥90%

form

powder

technique(s)

electrophoresis: suitable

mp

170-178 °C (lit.)

storage temp.

2-8°C

Quality Level

200

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General description

Heptakis(2,3,6-tri-O-methyl)-β-cyclodextrin is a β-cyclodextrin derivative that finds potential use in pharmaceutical, food and cosmetic applications. Its attractive features include: the non-polar cavity desirable for its use as a molecular host for a wide range of molecules and its affinity for organic compounds in solution as well as crystalline phases.

Application

Chiral additive in liquid chromatography for enantiomer resolution. Chiral separation of basic drug substances by capillary electrophoresis.
Heptakis(2,3,6-tri-O-methyl)-β-cyclodextrin may be used:
  • To investigate the crystal structure of its complexes with m-iodophenol, 4-biphenylacetic acid and (R)- and (S)-flurbiprofen by X-ray analysis.
  • To study the candidature of its complex with vitamin A for potential application as a drug delivery system for ophthalmic applications by high sensitivity fluorescence spectrometry and high pressure liquid chromatography (HPLC) techniques.
  • In the determination of the analyte composition in commercial samples by HPLC coupled to mass spectrometry (MS).

Storage Class

11 - Combustible Solids

wgk

WGK 3

flash_point_f

Not applicable

flash_point_c

Not applicable

ppe

Eyeshields, Gloves, type N95 (US)

Regulatory Information

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Certificates of Analysis (COA)

Lot/Batch Number
BCCM3991
BCCJ9040
BCCH1782
BCCF4923
BCCF1200

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I Bjørnsdottir et al.
Electrophoresis, 19(3), 455-460 (1998-04-29)
A capillary electrophoresis method for determination of the enantiomers of ibuprofen and its major phase I metabolites: 2'-hydroxyibuprofen and 2'-carboxyibuprofen in urine samples have been developed. Cyclodextrins and linear dextrins have been investigated as chiral selectors. Simultaneous chiral separation of
Frantzeska Tsorteki et al.
Carbohydrate research, 339(2), 233-240 (2003-12-31)
The crystal structures of the complexes of heptakis(2,3,6-tri-O-methyl)-beta-cyclodextrin with indole-3-butyric acid and with 2,4-dichlorophenoxyacetic acid were studied by X-ray diffraction. The complexes crystallize in the monoclinic P2(1) space group. The host molecules are elliptically puckered and stacked along the a
Juziro Nishijo et al.
Chemical & pharmaceutical bulletin, 52(12), 1405-1410 (2004-12-04)
The interaction of cholesterol with heptakis (2,3,6-tri-O-methyl)-beta-cyclodextrin (TOM-beta-CyD) was investigated in water using solubility method. It was found that TOM-beta-CyD forms two kinds of soluble complexes, with molar ratios of 1:1 and 1:2 (cholesterol:TOM-beta-CyD). The thermodynamic parameters for 1:1 and
Characterization of Crystalline Complexes between Heptakis (2, 3, 6-tri-O-methyl)-beta-cyclodextrin and Various Alkanes or Alkenes (5? C? 10)?
Cardinael P, et al.
Journal of Inclusion Phenomena and Macrocyclic Chemistry, 39(1-2), 159-167 (2001)
Bin Wang et al.
Electrophoresis, 30(16), 2812-2819 (2009-08-04)
The enantiomers of five profen drugs were simultaneously separated by MEKC with the combined use of 2,3,6-tri-O-methyl-beta-cyclodextrin and chiral cationic ionic liquid, N-undecenoxy-carbonyl-L-leucinol bromide, which formed micelles in aqueous buffers. Enantioseparations of these profen drugs were optimized by varying the
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