기본 정보
- CAS
604-35-3- 표준 SMILES
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1- InChIKey
XUGISPSHIFXEHZ-VEVYEIKRSA-N- 분자식
- C29H48O2
- 평균 분자량
- 428.7 g/mol
- 단동위원소 질량
- 428.36543077
개요
Cholesteryl acetate is a cholesterol ester obtained by formal acylation of the hydroxy group of cholesterol by acetic acid. It has a role as a human metabolite. It is a cholesteryl ester and an acetate ester.
이름 및 식별자
- 우선 이름
- (-)-Cholesteryl acetate
- IUPAC
- [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
- 현지명
- 클로에스테롤 아세트산
- 영어명
- Cholesteryl acetate
- 분자식
- C29H48O2
- 분자량
- 428.69
이름 및 동의어
Cholesteryl acetate604-35-3Cholesterol acetateCholesterol 3-acetate3beta-Acetoxycholest-5-eneCholesterin acetateCholest-5-en-3beta-ol acetateCholest-5-en-3beta-yl acetate(-)-Cholesteryl acetatecholesterol 3beta-acetateCholesterol, acetateOTA9A3781T
이름 더 보기
클로에스테롤아세트산클로에스테롤아세트산콜레스테릴아세테이트CholChloesteryl acetateACETYL CHOLESTEROLCholesterol 3β-AcetatePerampanel Impurity 403β-acetoxy-5-cholestene
Cholest-5-en-3-ol (3beta)-, 3-acetateCHEBI:78242DTXSID60889358NSC-8799[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate((3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-((2R)-6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-3-yl) acetateRefChem:576064DTXCID101028620
데이터베이스 식별자
- CAS
물성
구조 계산 물성
- XLogP
- 9.1
- 극성 표면적
- 26.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 31
- 형식 전하
- 0
- 복잡도
- 693
실험 및 물리화학적 성질
Chemical ClassesBiological Agents -> Cholesterol and Derivatives
LipidsLipids -> Sterol Lipids [ST] -> Sterols [ST01] -> Cholesterol and derivatives [ST0101]
CosmeticsSkin conditioning; Viscosity controlling
SpringerMaterials PropertiesChemical diffusion
Endocrine DisruptorsPotential endocrine disrupting compound
Physical Description
Solid; [Merck Index] White crystalline powder; [Acros Organics MSDS]
Solid
물리화학적 성질
- 녹는점
- 112 · 112-114 °C (lit.)
- 끓는 점
- 483.49 °C · 483.49°C (rough estimate)
- 밀도
- 0.9935 · 0.9935 (rough estimate)
- 굴절률
- 1.5045 · 1.5045 (estimate)
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- 불용성
- 물리적 상태
- 고체
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (5 of 5) of all reports.
Not Classified
Aggregated GHS information provided per 5 reports by companies from 1 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: Cholest-5-en-3-ol, acetate, (3.beta.)-
REACH registered substance: Cholest-5-en-3-β-yl acetate (EC: 210-066-4)
Cholest-5-en-3-ol (3.beta.)-, acetate: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryMay cause irritation; [Acros Organics MSDS]
Hazard Classes and CategoriesNot Classified
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 22-24/25-36-26
- 기존화학 물질
- KE-05946
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
Cellular LocationsExtracellular
용도 및 제조
UsesUsed as an emulsifier for pharmaceuticals; [Merck Index]
Use ClassificationCosmetics -> Skin conditioning; Viscosity controlling
General Manufacturing InformationCholest-5-en-3-ol (3.beta.)-, 3-acetate: ACTIVE
응용 분야
용도Cholesteryl acetate is used in cosmetics, wrist watches, thermometers, propane tank volume indicators, video displays, pharmaceuticals.
제조 방법
Cholesteryl acetate can be synthesized by the reaction of cholesterol with acetic anhydride in the presence of a catalyst such as pyridine or sulfuric acid. The reaction proceeds as follows:Cholesterol + Acetic anhydride → Cholesteryl acetate + Acetic acidThe reaction is typically carried out at room temperature or slightly elevated temperatures for several hours. The resulting cholesteryl acetate can be purified by recrystallization from a suitable solvent such as ethanol or acetone.
상·하류 제품 정보
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