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Safety Information

94544

Sigma-Aldrich

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)
Beilstein:
4933186
MDL number:
MFCD05664716
UNSPSC Code:
12352005
PubChem Substance ID:
57653616
NACRES:
NA.22

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 Code

11 - Combustible Solids

WGK

WGK 3

Flash Point(F)

Not applicable

Flash Point(C)

Not applicable

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Regulatory Listings

Regulatory Listings are mainly provided for chemical products. Only limited information can be provided here for non-chemical products. No entry means none of the components are listed. It is the user’s obligation to ensure the safe and legal use of the product.

JAN Code

94544-BULK-F:
94544-VAR-F:
94544-1G-F:

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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
Yange Luan et al.
Scientific reports, 10(1), 443-443 (2020-01-18)
Herein, we describe the synthesis of highly water-dispersible and biocompatible 3D adsorbents via a rapid two-step strategy employing a mesoporous magnetic nanomulberry-shaped Fe3O4 (MNM) on diatomaceous earth (DE) and cucurbituril (CB; MNM-DE-CB). Coating of CB on the surface of MNM-DE
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.
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
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