기본 정보
- 표준 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- 분자식
- C42H70O35
- 평균 분자량
- 1,135 g/mol
- 단동위원소 질량
- 1,134.36976394
개요
Beta-cyclodextrin is a cyclodextrin composed of seven alpha-(14) linked D-glucopyranose units.
이름 및 식별자
- 우선 이름
- 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
- 현지명
- 사이클로덱스트린
- 영어명
- β-Cyclodextrin
- 분자식
- C42H70O35
- 분자량
- 1134.99
이름 및 동의어
beta-CYCLODEXTRIN7585-39-9BetadexCycloheptaamyloseCyclomaltoheptaoseCycloheptaglucanCycloheptaglucosanKleptosebeta-Cycloamylosebeta-DextrinKleptose BRhodocap N
이름 더 보기
사이클로덱스트린β-CyclodextrinB-CyclodextrinCyclodextrinsBCDCARAWAYBETA BYCLODEXTRINBETA-CYCLODEXTRINE
Ringdex BRingdex BLbeta-CycloheptaamyloseBetacdOristar bcdRingdex-bBeta cyclodextrinDTXSID1020358
데이터베이스 식별자
- CAS
7585-39-9- PubChem CID
- 444041
- DTXSID
DTXSID1020358- ChEMBL
CHEMBL415690- ChEBI
CHEBI:495055- UNII
- JV039JZZ3A
- EC Number
- 231-493-2
- Nikkaji
- J245.583H
물성
구조 계산 물성
- XLogP
- -15
- 극성 표면적
- 554 Ų
- 수소 결합 공여자 수
- 21
- 수소 결합 수용자 수
- 35
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 77
- 형식 전하
- 0
- 복잡도
- 1,480
실험 및 물리화학적 성질
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 Section319.7 Ų [M+Na]+ [CCS Type: DT; Method: stepped-field]
물리화학적 성질
- 녹는점
- 290 · 290-300 °C (dec.) (lit.)
- 끓는 점
- 844.96 °C · 844.96°C (rough estimate)
- 밀도
- 1.2296 · 1.2296 (rough estimate)
- 굴절률
- 1.75 · 1.7500 (estimate)
- FEMA
- 4028 · 4028 | BETA-CYCLODEXTRIN
- 저장 조건
- room temp
- 용해도
- 1 M · 1M NaOH: 50mg/mL
- 물리적 상태
- 가루
- 산도 계수 (pKa)
- 11.73 · 11.73±0.70(Predicted)
- 색상
- 하얀색
- 수소이온지수(pH)
- 5 · 5.0-8.0 (1% in solution, Ph Eur)
- 냄새
- 100 %에서 · 100.00%에서. 냄새 없는
- 냄새 유형
- 냄새 없는
- 생물학적 소스
- plant
- 수용성
- 물과 수산화암모늄에 용해됩니다.
- Merck
- 14 · 14,2718
- BRN
- 78623 · 78623
- 안정성
- 안정적인. 강한 산화제와 호환되지 않습니다.
- 화장품 원료 기능
- 킬레이팅흡착제
- InChIKey
- WHGYBXFWUBPSRW-FOUAGVGXSA-N
- LogP
- -9.06 · -9.06
- EPA
- .beta.-Cyclodextrin (7585-39-9)
- Absorption
- 0.05 at · ≤0.05 at 350-750nm in solution at 1%≤0.1 at 230-350nm in solution at 1%
화학적 성질
white powder
안전 및 규제
GHS 분류
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.
유해성 정보
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)
Status: Active Update: 21-01-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/1942
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
독성 정보
Adverse EffectsOccupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.
Toxicity DataLC50 (rat) > 4,900 mg/m3/4hr
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- GU2293000
- HS 번호
- 29400000
- risk_code
- 36/37/38-20
- hazard_code
- Xi
- safety_code
- 26-36-24/25
- 기존화학 물질
- KE-09138
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
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.
용도 및 제조
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
응용 분야
출처A derivative of naturally occurring starch.
용도β-Cyclodextrin is a cyclic oligosaccharide produced from starch via enzymatic conversion. β-Cyclodextrin is commonly used to produce HPLC columns allowing chiral enantiomers separation.
일반 설명Beta-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.
제조 방법
생산 방법Cyclodextrins 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.
Usually produced commercially from Bacillus macerans or B. circulans fermentation of starch or starch hydrolysate.
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