1-O-OCTYL-D17-BETA-D-글루코피라노사이드
octyl beta-D-glucopyranoside
기본 정보
- CAS
129522-81-2- 표준 SMILES
CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O- InChIKey
HEGSGKPQLMEBJL-RKQHYHRCSA-N- 분자식
- C14H28O6
- 평균 분자량
- 292.37 g/mol
개요
Octyl beta-D-glucopyranoside is an beta-D-glucoside in which the anomeric hydrogen of beta-D-glucopyranose is substituted by an octyl group. It has a role as a plant metabolite.
이름 및 식별자
- 우선 이름
- octyl beta-D-glucopyranoside
- IUPAC
- (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
- 현지명
- 1-O-OCTYL-D17-BETA-D-글루코피라노사이드
- 영어명
- 1-O-Octyl-d17-beta-D-glucopyranoside
- 분자식
- C14H28O6
- 분자량
- 292.37
이름 및 동의어
29836-26-8OCTYL BETA-D-GLUCOPYRANOSIDEn-Octyl-beta-D-glucopyranoside1-O-n-Octyl-beta-D-glucopyranosidecaprylyl glucosidebeta-D-Octyl glucosideOctyl-beta-D-glucosideoctylglucoside(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triolDTXSID6042234V109WUT6RLbeta-D-Glucopyranoside, octyl
이름 더 보기
1-O-OCTYL-D17-BETA-D-글루코피라노사이드n-Octyl-β-D-Glucopyranoside-d17n-Octyl-d17-β-D-Glucopyranoside1-O-Octyl-D17-β-D-glucopyranoside1-O-n-Octyl-d17-β-D-glucopyranoside1-O-Octyl-d17-beta-D-glucopyranoside1-O-n-Octyl-d17-beta-D-glucopyranosideβ-D-Glucopyranoside, octyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-d17(2R,3R,4S,5S,6R)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecadeuteriooctoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
DTXCID4022234CHEBI:41128octylglucopyranosidebeta-octyl-d-glucosideoctyl-alpha-D-glucosidebeta-octylglucopyranosideRefChem:856084249-887-8
데이터베이스 식별자
- CAS
129522-81-2- ChEMBL
CHEMBL446037- ChEBI
CHEBI:41128- UNII
- V109WUT6RL
- EC Number
- 249-887-8、259-216-0
- Nikkaji
- J236.172H
물성
구조 계산 물성
- XLogP
- 1.4
- 극성 표면적
- 99.4 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 9
- 무거운 원자 수
- 20
- 형식 전하
- 0
- 복잡도
- 250
실험 및 물리화학적 성질
Chemical ClassesBiological Agents -> Monosaccharides and Derivatives
CosmeticsCosmetic ingredients (Caprylyl Glucoside) -> CIR (Cosmetic Ingredient Review)
Physical DescriptionWhite solid; [Merck Index] White to off-white hygroscopic powder; [Alfa Aesar MSDS]
Collision Cross Section180.1 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID6042234]
물리화학적 성질
- 저장 조건
- 0 · 0-6°C
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 50% (3 of 6) of reports.
Warning
H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 6 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: .beta.-D-Glucopyranoside, octyl
.beta.-D-Glucopyranoside, octyl: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryMay cause irritation; [Alfa Aesar MSDS] See Octyl glucoside and alpha-Methylglucoside.
EPA Safer ChemicalChemical: Octyl-beta-D-glucoside
Hazard Classes and CategoriesSkin Irrit. 2 (50%)
독성 정보
Toxicity Summary
The CIR Expert Panel concluded that the 19 alkyl glucosides listed below are safe in the present practices of use and concentrations when formulated to be nonirritating...Caprylyl Glucoside...
Safe for use in cosmetics, with qualifications
화학 및 산업
약리 정보
MeSH Pharmacological Classification
Purifying or cleansing agents, usually salts of long-chain aliphatic bases or acids, that exert cleansing (oil-dissolving) and antimicrobial effects through a surface action that depends on possessing both hydrophilic and hydrophobic properties.
용도 및 제조
Uses
CIR ingredient: Caprylyl Glucoside
Used as a detergent and surfactant for biological systems; [Merck Index] Permitted for use as an inert ingredient in non-food pesticide products; [EPA]
Household ProductsInformation on 3 consumer products that contain Caprylyl Glucoside in the following categories is provided:
Use Classification
EPA Safer Chemical Functional Use Classes -> Surfactants
Safer Chemical Classes -> Green circle - The chemical has been verified to be of low concern
응용 분야
용도1-O-n-Octyl-d17-beta-D-glucopyranoside (CAS# 129522-81-2) is a useful isotopically labeled research compound.
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