2-(メチルチオ)エタノール

2-(Methylthio)ethanol

HCID 78925
ノート反応
部分構造検索類似構造を探す

基本情報

CAS
5271-38-5
標準SMILES
CSCCO
InChIKey
WBBPRCNXBQTYLF-UHFFFAOYSA-N
分子式
C3H8OS
平均分子量
92.16 g/mol
単同位体質量
92.02958588

概要

2-methylthioethanol is a primary alcohol that is the S-methyl derivative of mercaptoethanol. It is found as a volatile component in Cucumis melo Var. cantalupensis. It has a role as a xenobiotic metabolite and a plant metabolite. It is a primary alcohol and an aliphatic sulfide. It is functionally related to a mercaptoethanol.

名称と識別子

優先名称
2-(Methylthio)ethanol
IUPAC
2-methylsulfanylethanol
現地名
2-(メチルチオ)エタノール
英語名
2-(METHYLTHIO)ETHANOL
分子式
C3H8OS
分子量
92.16

名称と別名

2-(Methylthio)ethanol5271-38-5Ethanol, 2-(methylthio)-2-methylthioethanolMethylthioethanol2-Methylmercaptoethanol2-Hydroxyethyl methyl sulfide2-(Methylsulfanyl)ethanol2-(methylsulfanyl)ethan-1-olMethyl 2-hydroxyethyl sulfideHydroxyethyl methyl sulfideS-Methylmercaptoethanol
名称をさらに表示
2-(メチルチオ)エタノール(2-ヒドロキシエチル)メチルスルフィド2-ヒドロキシエチルメチルスルフィドメチル(2-ヒドロキシエチル)スルフィド2-メチルチオエタノール2‐(メチルチオ)エタノールメチル2-ヒドロキシエチルスルフィド2-(メチルスルファニル)エタン-1-オール2-(METHYLMERCAPTO)ETHANOL2-HydroxyethylmethylsulphideFEMA 40042-MethyIthioethanol2-(methylthio)-ethanoEthanol,2-(methylthio)-
beta-Methylmercaptoethanolbeta-Hydroxyethyl methyl sulfide1-Hydroxy-2-(methylthio)-ethanebeta-(Methylthio)ethanol5K6TOE95UYNSC-1902FEMA NO. 4004CHEBI:63861

データベース識別子

CAS
5271-38-5
PubChem CID
78925
DTXSID
DTXSID90200678
ChEMBL
CHEMBL277871
ChEBI
CHEBI:63861
UNII
5K6TOE95UY
EC Number
226-090-3
Nikkaji
J25.044I

物性

構造計算による物性

XLogP
0.2
極性表面積
45.5 Ų
水素結合供与体数
1
水素結合受容体数
2
回転可能結合数
2
重原子数
5

実験および物理化学的性質

SpringerMaterials PropertiesCoriolis coupling
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.055-1.065 (20 °C)
Flavoring AgentsEU Flavoring substances
Solubility · 2 件

Insoluble in water; soluble in non-polar solvents

soluble (in ethanol)

Boiling Point · 2 件

169.00 to 171.00 °C. @ 760.00 mm Hg

169-171 °C

物理化学的性質

沸点
169 · 169-171 °C(lit.)
比重(密度)
1.06 g/mL · 1.06 g/mL at 25 °C(lit.)
屈折率
20 · n20/D 1.4930(lit.)
FEMA
4004 · 4004 | 2-(METHYLTHIO)ETHANOL
闪点
158 °F · 158 °F
貯蔵温度
30 °C · Store below +30°C.

化学的性質

化学的特性2-(Methylthio)ethanol has a powerful, meat-like aroma.

安全と法規制

GHS分類

GHS Classification · 3 件

This chemical does not meet GHS hazard criteria for 91.9% (91 of 99) of all reports.

Not Classified

Aggregated GHS information provided per 99 reports by companies from 4 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 3 件

Chemical: Ethanol, 2-(methylthio)-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Ethanol, 2-(methylthio)-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesNot Classified

安全データ

F
13
wgk
3
ridadr
2810
hs_code
29309090
risk_code
20/21/22
消防法
危-4-3-III

化学と産業

薬理情報

Cellular LocationsCytoplasm

用途と製造

Use Classification · 5 件

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

応用分野 · 4 件

用途有機合成原料。

天然物の起源Reportedly present in melon, tomato, durian (Durio zibethinus) and shrimp (cooked, roasted)

使用2-(Methylthio)ethanol is used as an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuffs.

一般的な説明The transient absorption spectrum formed on reaction of H atoms and OH radicals with an aqueous solution of 2-(methylthio)ethanol was studied.

上流・下流製品情報

サプライヤー100 社

国药集团化学试剂有限公司86-21-63210123 · [email protected]
常州帝通化工有限公司+86-0519-88298848 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]
湖南韵邦生物科技股份有限公司85561037 15386497078 · [email protected]

補足説明

定義ChEBI: A primary alcohol that is the S-methyl derivative of mercaptoethanol. It is found as a volatile component in Cucumis melo Var. cantalupensis.

関連反応

67 件
反応記録を作成

化合物ノート

読み込み中…