β-シクロデキストリン
beta-Cyclodextrin
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基本情報
- CAS
7585-39-9- 標準SMILES
OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO- InChIKey
WHGYBXFWUBPSRW-FOUAGVGXSA-N- 分子式
- C42H70O35
- 平均分子量
- 1,135 g/mol
- 単同位体質量
- 1,134.3697639
概要
Beta-cyclodextrin is a cyclodextrin composed of seven alpha-(14) linked D-glucopyranose units.
名称と識別子
- 優先名称
- beta-Cyclodextrin
- IUPAC
- (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
- 現地名
- β-シクロデキストリン
- 英語名
- β-Cyclodextrin
- 分子式
- C42H70O35
- 分子量
- 1134.99
名称と別名
beta-CYCLODEXTRIN7585-39-9BetadexCycloheptaamyloseCyclomaltoheptaoseCycloheptaglucanCycloheptaglucosanKleptosebeta-Cycloamylosebeta-DextrinKleptose BRhodocap N
名称をさらに表示
β-シクロデキストリンβシクロデキストリンベータデクスSchardinger β-デキストリンシクロヘプタアミロースΒ‐シクロデキストリンΒ-シクロデキストリン、定量用ベータシクロデキストリンシクロヘプタグルカン(2R,4R,5S,7R,9R,10S,12R,14R,15S,17R,19R,20S,22R,24R,25S,27R,29R,30S,32R,34R,35S,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-4,9,14,19,24,29,34-ヘプタキス(ヒドロキシメチル)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-テトラデカヒドロキシ-2,5:7,10:12,15:17,20:22,25:27,30:32,35-ヘプタエタノ-1,3,6,8,11,13,16,18,21,23,26,28,31,33-テトラデカオキサシクロペンタトリアコンタンβ-デキストリン1-O,4-[(4′-デオキシ-α-マルトース-4′,1-O-ジイル)(4′-デオキシ-α-マルトース-4′,1-O-ジイル)(4′-デオキシ-α-マルトース-4′,1-O-ジイル)]-4-デオキシ-α-D-グルコピラノース
物性
構造計算による物性補完中
- XLogP
- -15
- 極性表面積
- 554 Ų
- 水素結合供与体数
- 21
- 水素結合受容体数
- 35
- 回転可能結合数
- 7
- 重原子数
- 77
- 形式電荷
- 0
- 複雑度
- 1,480
実験および物理化学的性質
PolymersBiological Agents -> Polysaccharides
CosmeticsChelating; Absorbent
Food AdditivesFLAVORING AGENT OR ADJUVANT, FORMULATION AID -> FDA Substance added to food
SolubilitySparingly soluble in water; freely soluble in hot water; slightly soluble in ethanol
Optical Rotation[α]D/25 + 160° to + 164° (1 % solution)
Physical Description
Dry Powder
Virtually odourless white or almost white crystalline solid
White virtually odorless solid; [JECFA] White powder; [Sigma-Aldrich MSDS]
Collision Cross Section320.3 Ų [M+K]+ [CCS Type: DT; Method: stepped-field]
物理化学的性質
- 融点
- 290 · 290-300 °C (dec.) (lit.)
- 沸点
- 844.96 °C · 844.96°C (rough estimate)
- 比旋光度
- 25 · [α]D25 +159～+165° (c=1, H2O) (After Drying)
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 99.3% (151 of 152) of all reports.
Not Classified
Aggregated GHS information provided per 152 reports by companies from 3 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: .beta.-Cyclodextrin
Regulation (EC) No 257/2010
.beta.-Cyclodextrin is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of .beta.-Cyclodextrin are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
REACH registered substance: Cycloheptapentylose (EC: 231-493-2)
Beta-cyclodextrin: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - .beta.-Cyclodextrin: Human health tier I assessment
Hazards Summary
Composed of 7 glucose units joined together; Acceptable daily intake (ADI) of 0-5 mg/kg; [JECFA] Causes zonal hepatitis and acute tubular necrosis in 52-week constant oral studies of rats; Causes diffuse and zonal hepatitis in 7-week constant oral studies of rats; [RTECS] Causes mild skin and eye irritation in rabbits; Not a skin sensitizer in guinea pigs; [Sigma-Aldrich MSDS] See alpha-Cyclodextrin.
EPA Safer ChemicalChemical: Cyclodextrin
Hazard Classes and CategoriesNot Classified
毒性情報
Adverse Effects
化学と産業
薬理情報
MeSH Pharmacological Classification
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.
Compounds that bind to and reduce the biological availability of a chemical or pharmaceutical agent.
用途と製造
UsesPermitted for use as an inert ingredient in non-food pesticide products; [EPA] Used as flavoring agent and formulation aid; [FDA] Used as a thickening agent and an encapsulation agent for food additives, flavoring, and vitamins; [JECFA]
U.S. Production2023: 1,000,000 - <8,500,000 lb
Consumer UsesDeodorizer
Industry UsesDispersing agent
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
Food Additives -> ADJUVANT -> JECFA Functional Classes
Food Additives -> ADJUVANT -> JECFA Functional Classes
Food Additives -> ADJUVANT -> JECFA Functional Classes
General Manufacturing Information
All Other Chemical Product and Preparation Manufacturing
.beta.-Cyclodextrin: ACTIVE
応用分野
用途光学分割剤。
天然物の起源A derivative of naturally occurring starch.
関連反応
70 件
化合物ノート
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