Ethyl (methylthio)acetate (HCID 78199)

概要

Ethyl 2-(methylthio)acetate is a carboxylic ester.

名称と識別子

優先名称: Ethyl (methylthio)acetate
IUPAC: ethyl 2-methylsulfanylacetate
現地名: (メチルチオ)酢酸エチル
英語名: Ethyl (methylthio)acetate
分子式: C5H10O2S
分子量: 134.2

名称と別名

Ethyl (methylthio)acetate4455-13-4Ethyl 2-(methylthio)acetateAcetic acid, (methylthio)-, ethyl esterEthyl 2-(methylthio)-acetateethyl 2-(methylsulfanyl)acetate6148QQN25TEthyl 2-methylthioacetateEINECS 224-700-2NSC-165655FEMA NO. 3835DTXSID40196219

名称をさらに表示

(メチルチオ)酢酸エチルエチル=(メチルチオ)アセタート2-(メチルチオ)酢酸エチル(メチルチオ)酢酸エチル, 98%エチル 2-(メチルスルファニル)アセタートFEMA 38355-PHENYL-O-ANISIDINE, 98+%Ethyl(Methylthio)acetate>Ethyl(methylthio)acetate,98%Ethyl (methylsulfanyl)acetateEthyl (methylthio)acetate,95%ETHYL ALPHA-(METHYLTHIO)ACETATE

NSC 165655(METHYLTHIO)ACETIC ACID ETHYL ESTSETHYL 2-(METHYLTHIO)ACETATE [FHFI]ACETIC ACID, 2-(METHYLTHIO)-, ETHYL ESTERRefChem:593155DTXCID00118710224-700-2ethyl 2-methylsulfanylacetate

データベース識別子

CAS: 4455-13-4
PubChem CID: 78199
DTXSID: DTXSID40196219
ChEBI: CHEBI:173553
UNII: 6148QQN25T
EC Number: 224-700-2
Nikkaji: J205.842A

物性

構造計算による物性

XLogP: 1.2
極性表面積: 51.6 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 4
重原子数: 8
形式電荷: 0
複雑度: 72.8

実験および物理化学的性質

SpringerMaterials PropertiesChemical shift

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density1.038-1.043

Flavoring AgentsEU Flavoring substances

Solubility · 3 件

very slightly

very slightly soluble in water; soluble in alcohols and oils

(in ethanol)

Boiling Point · 2 件

70.00 to 72.00 °C. @ 12.00 mm Hg

70-72 °C (25 mm Hg)

物理化学的性質

沸点: 70 · 70-72 °C/25 mmHg (lit.)
比重(密度): 1.043 g/mL · 1.043 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.459(lit.)
FEMA: 3835 · 3835 | ETHYL 2-(METHYLTHIO)ACETATE
闪点: 139 °F · 139 °F
貯蔵温度: 2 · 2-8°C
外見: clear liquid
色: 無色
臭い (Odor): 0.1 %。硫黄のようなグリーン、フルーティー、トロピカル · ジプロピレングリコール中0.10%。硫黄のようなグリーン、フルーティー、トロピカル
においのタイプ: フルーティーな
由来生物: synthetic
水溶解度: アルコールと混和します。水と混和しない。
JECFA Number: 475 · 475
BRN: 1744999 · 1744999
InChI: 1S/C5H10O2S/c1-3-7-5(6)4-8-2/h3-4H2,1-2H3
InChIKey: MDIAKIHKBBNYHF-UHFFFAOYSA-N
SMILES: CCOC(=O)CSC
LogP: 1.35 · 1.35
CAS データベース: 4455 · 4455-13-4(CAS DataBase Reference)

化学的性質

化学的特性clear colorless to slightly yellow liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H226 (99.3%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 137 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Chemical: Acetic acid, (methylthio)-, ethyl ester

Acetic acid, (methylthio)-, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesFlam. Liq. 3 (99.3%)

安全データ

wgk: 3
ridadr: UN 3272 3/PG 3
hs_code: 29309090
risk_code: 36/37/38
消防法: 危-4-2-III
hazard_code: Xi
safety_code: 26-36
hazard_class: 3
packing_group: III
Hazard Classifications: Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
ストレージクラス: 3 - Flammable liquids

化学と産業

薬理情報

Cellular LocationsCytoplasm

用途と製造

Use Classification · 2 件

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

応用分野 · 3 件

天然物の起源Reported found in melon, apple, pineapple, durian, yellow passion fruit and kiwifruit.

使用Ethyl (methylthio)acetate is used as an internal standard during the analytical determination of volatile sulfur compounds in port wines. Further, it is used as food flavors.

一般的な説明Natural occurrence: Apple and melon.