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Merck

94544

Cucurbit[6]uril hydrate

contains acid of crystalization

Synonym(s):

Cucurbituril

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About This Item

Empirical Formula (Hill Notation):
C36H36N24O12 · xH2O
CAS Number:
80262-44-8
Molecular Weight:
996.82 (anhydrous basis)
UNSPSC Code:
12352005
NACRES:
NA.22
PubChem Substance ID:
57653616
MDL number:
MFCD05664716
Beilstein/REAXYS Number:
4933186
Form:
powder

Key Documents

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form

powder

Quality Level

100

contains

acid of crystalization

SMILES string

[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H][C@@]12N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N%13CN(C3=O)[C@]1([H])N%14CN%15C(=O)N(CN%16C(=O)N(CN%17C(=O)N(CN%18C(=O)N(CN%19C(=O)N(CN2C%14=O)[C@]4([H])[C@@]5%19[H])[C@]6([H])[C@@]7%18[H])[C@]8([H])[C@@]9%17[H])[C@]%10([H])[C@@]%11%16[H])[C@]%12([H])[C@@]%13%15[H]

InChI

1S/C36H36N24O12.12H2O/c61-25-37-1-38-14-16-42(26(38)62)4-46-18-20-50(30(46)66)8-54-22-24-58(34(54)70)11-57-23-21-53(33(57)69)7-49-19-17-45(29(49)65)3-41(25)15-13(37)39-2-40(14)28(64)44(16)6-48(18)32(68)52(20)10-56(22)36(72)60(24)12-59(23)35(71)55(21)9-51(19)31(67)47(17)5-43(15)27(39)63;;;;;;;;;;;;/h13-24H,1-12H2;12*1H2/t13-,14+,15+,16-,17-,18+,19+,20-,21-,22+,23+,24-;;;;;;;;;;;;

InChI key

OJYUBEBOTWDXDN-BUVXLTGGSA-N

Other Notes

Host molecule forming host-guest complexes, e.g. with dyes; with metals

Storage Class

11 - Combustible Solids

wgk

WGK 3

flash_point_f

Not applicable

flash_point_c

Not applicable

ppe

Eyeshields, Gloves, type N95 (US)

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Certificates of Analysis (COA)

Lot/Batch Number
BCCK7683
BCCJ7237
BCCH6170
BCCG1782
BCCC4921

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Quan Zhang et al.
Journal of agricultural and food chemistry, 59(19), 10539-10545 (2011-09-08)
1-Methylcyclopropene (1-MCP) is an excellent safe and commercially available ethylene antagonist for the preservation of horticultural products. However 1-MCP has to be stored in absorbents due to its gaseous and unstable characteristics. In this paper cucurbit[6]uril (CB[6]) was used as
Oksana Danylyuk et al.
Chemical communications (Cambridge, England), 49(18), 1859-1861 (2013-01-31)
The molecular recognition and self-assembly between host cucurbit[6]uril and guest adrenaline led to kinetic trapping and crystallization of the intermediate exclusion complex, which was characterized by X-ray diffraction. The crystalline kinetic complex undergoes slow spontaneous dissolution and subsequently recrystallizes as
Pierre Thuéry
Inorganic chemistry, 50(21), 10558-10560 (2011-10-08)
The reaction of neodymium, europium, or terbium nitrate with cucurbit[6]uril (CB6) in the presence of the α-amino acid L-cysteine (L-cys) gives the complexes [Nd(L-cys)(CB6)(NO(3))(H(2)O)(4)]·2NO(3)·10H(2)O (1) and {[Ln(L-cys)(CB6)(H(2)O)(5)][Ln(L-cys)(CB6)(NO(3))(H(2)O)(4)]}·5NO(3)·22H(2)O with Ln = Eu (2) or Tb (3). 2 and 3 only differ
Jonas Croissant et al.
Journal of the American Chemical Society, 134(18), 7628-7631 (2012-05-01)
The synthesis and operation of a light-operated nanovalve that controls the pore openings of mesoporous silica nanoparticles containing gold nanoparticle cores is described. The nanoparticles, consisting of 20 nm gold cores inside ~150 nm mesoporous silica spheres, were synthesized using
Roberta Pievo et al.
Chemphyschem : a European journal of chemical physics and physical chemistry, 13(11), 2659-2661 (2012-06-14)
Distance determination: The use of pulsed electron-electron double resonance (PELDOR/DEER) spectroscopy to determine the distances among the end units of a paramagnetic cucurbit[6]uril-based rotaxane is demonstrated.
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