2,2-(에틸렌디티오)디에탄올

Dithiaoctanediol

HCID 78904CAS 5244-34-8

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: OCCSCCSCCO
InChIKey: PDHFSBXFZGYBIP-UHFFFAOYSA-N
분자식: C6H14O2S2
평균 분자량: 182.3 g/mol
단동위원소 질량: 182.04352169

이름 및 식별자

우선 이름: Dithiaoctanediol
IUPAC: 2-[2-(2-hydroxyethylsulfanyl)ethylsulfanyl]ethanol
현지명: 2,2-(에틸렌디티오)디에탄올
영어명: 3,6-Dithia-1,8-octanediol
분자식: C6H14O2S2
분자량: 182.3

이름 및 동의어

3,6-Dithia-1,8-octanediol5244-34-8dithiaoctanediol1,2-Bis(2-hydroxyethylthio)ethaneEthylenedithioethanolEthanol, 2,2'-(1,2-ethanediylbis(thio))bis-Ethanol, 2,2'-[1,2-ethanediylbis(thio)]bis-2,2'-EthylenedithiodiethanolEthanol, 2,2'-(ethylenedithio)di-KBC80263G6EINECS 226-045-83,6-dithiaoctan-1,8-diol

이름 더 보기

2,2-(에틸렌디티오)디에탄올2,2-(에틸렌디티오)디에탄올(2,2-(ETHYLENEDITHIO)DIETHANOL)다이티아옥테인다이올DTODithia-1,8-octanDITHIOOCTANEDIOLDithioocataneDiol3,6-Dithia-1,8-octanLINDLAR CATALYST POISON1,2-Dithiocane-3,8-diol

1,10-Dioxa-4,7-dithiadecane1,8-Dihydroxy-3,6-dithiaoctane1,8-Dihydroxy-3,6-octanedithione1,2-Bis(.beta.-hydroxyethylthio)ethaneDITHIOTRIETHYLENE GLYCOLDTXSID90637401,2-Bis(beta-hydroxyethylthio)ethaneDI(.BETA.-HYDROXYETHYL)ETHYLENE DISULFIDE

데이터베이스 식별자

CAS: 5244-34-8
PubChem CID: 78904
DTXSID: DTXSID9063740
UNII: KBC80263G6
EC Number: 226-045-8
Nikkaji: J25.780J

물성

구조 계산 물성

XLogP: 0
극성 표면적: 91.1 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 7
무거운 원자 수: 10
형식 전하: 0
복잡도: 53.7

실험 및 물리화학적 성질

CosmeticsSkin conditioning

물리화학적 성질

녹는점: 63 · 63-64 °C (lit.)
끓는 점: 170 °C/0.5 · 170 °C/0.5 mmHg (lit.)
밀도: 1.097 · 1.097 (estimate)
굴절률: 1.539 · 1.5390 (estimate)
인화점: 170 °C/1.3mm · 170°C/1.3mm
저장 조건: 2 · Sealed in dry,2-8°C
용해도: 메탄올에 용해됨
물리적 상태: 고체
산도 계수 (pKa): 14.17 · 14.17±0.10(Predicted)
색상: 흰색에서 거의 흰색
BRN: 1739193 · 1739193
화장품 원료 기능: 피부 컨디셔닝
InChI: 1S/C6H14O2S2/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2
InChIKey: PDHFSBXFZGYBIP-UHFFFAOYSA-N
SMILES: OCCSCCSCCO
LogP: 0.05 · 0.050 (est)
NIST: 2 · Ethanol, 2,2'-[1,2-ethanediylbis(thio)]bis-(5244-34-8)
EPA: 2 · Ethanol, 2,2'-[1,2-ethanediylbis(thio)]bis- (5244-34-8)

화학적 성질

white fine crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H319 (99.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P273, P280, P305+P351+P338, P337+P317, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 112 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 3건

Chemical: Ethanol, 2,2'-[1,2-ethanediylbis(thio)]bis-

Status: Active Update: 28-05-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/25477

Ethanol, 2,2'-[1,2-ethanediylbis(thio)]bis-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesEye Irrit. 2 (99.1%)

안전 데이터

wgk: 1
tsca: TSCA listed
HS 번호: 29309070
safety_code: 22-24/25
기존화학 물질: KE-03203
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

Use ClassificationCosmetics -> Skin conditioning

General Manufacturing InformationEthanol, 2,2'-[1,2-ethanediylbis(thio)]bis-: ACTIVE

응용 분야 · 2건

용도3,6-Dithia-1,8-octanediol has been used:as exogeneous chelator to evaluate a membrane-permeable copper-selective fluorescent sensor for imaging of kinetically labile copper poolsin asymmetric total synthesis of (+)-6-epi-castanospermine and polyhydroxylated alkaloid

일반 설명3,6-Dithia-1,8-octanediol is a secondary sulfur-based catalyst poison.