4-巯基-1-丁醇

4-Sulfanylbutan-1-ol

HCID 548261CAS 14970-83-3

子结构检索查找相似结构

基本信息

标准SMILES: OCCCCS
InChIKey: NEJMTSWXTZREOC-UHFFFAOYSA-N
分子式: C4H10OS
平均分子量: 106.19 g/mol
单同位素质量: 106.04523594

名称与标识

首选名称: 4-Sulfanylbutan-1-ol
IUPAC: 4-sulfanylbutan-1-ol
中文名: 4-巯基-1-丁醇
英文名: 4-Mercapto-1-butanol
分子式: C4H10OS
分子量: 106.19

名称与别名

4-sulfanylbutan-1-olRefChem:526726628-399-24-Mercapto-1-butanol14970-83-31-Butanol, 4-mercapto-4-mercaptobutan-1-olMFCD000396604-mercaptobutanol4-hydroxybutanethiol4-mercapto-l-butanol4-Sulfanyl-1-butanol #

展开更多名称

4-巯基-1-丁醇4-巯基-1-乙醇4-巯基丁-1-醇4-巯基-1-丁醇 5G4-Mercapto-1-butanol 95%4-MERCAPTO-1-BUTANOL 97+%

SCHEMBL223551-?Butanol, 4-?mercapto-SCHEMBL8117064-Mercapto-1-butanol, 95%4-Mercapto-1-butanol, 96%SCHEMBL1806116SCHEMBL28006078DTXSID00338310

数据库标识

CAS: 14970-83-3
PubChem CID: 548261
DTXSID: DTXSID00338310
EC Number: 628-399-2
Nikkaji: J803.179G

性质

结构计算性质

XLogP: 0.1
极性表面积: 21.2 Å²
氢键供体: 2
氢键受体: 2
可旋转键: 3
重原子: 6
形式电荷: 0
复杂度: 23.5

物理化学性质

熔点: -100 °C · -100°C (estimate)
沸点: 102 · 102-103 °C20 mm Hg(lit.)
密度: 1.03 g/mL · 1.03 g/mL at 25 °C(lit.)
折射率: 20 · n20/D 1.494(lit.)
闪点: 202 °F · 202 °F
形态: liquid (estimate)
酸度系数(pKa): 10.33 · 10.33±0.10(Predicted)
InChI: InChI=1S/C4H10OS/c5-3-1-2-4-6/h5-6H,1-4H2
InChIKey: NEJMTSWXTZREOC-UHFFFAOYSA-N
SMILES: C(O)CCCS

安全与法规

GHS分类

GHS Classification · 4 条

Warning

H315 (100%): 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 43 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.