Methyl (methylthio)acetate (HCID 85522)

名称と識別子

優先名称: Methyl (methylthio)acetate
IUPAC: methyl 2-methylsulfanylacetate
現地名: 2-(メチルチオ)酢酸メチル
英語名: METHYL (METHYLTHIO)ACETATE
分子式: C4H8O2S
分子量: 120.17

名称と別名

Methyl (methylthio)acetate16630-66-3Methyl 2-(methylthio)acetatemethyl 2-methylsulfanylacetatemethyl 2-(methylsulfanyl)acetateAcetic acid, (methylthio)-, methyl ester(Methylthio)acetic Acid Methyl EsterMethyl (methylithio)acetateAcetic acid, 2-(methylthio)-, methyl estermethyl methylthioacetateGN58C28ML9UNII-GN58C28ML9

名称をさらに表示

2-(メチルチオ)酢酸メチル(メチルチオ)酢酸メチルS-メチルチオグリコール酸メチルメチル 2-(メチルスルファニル)アセタートFEMA 4003METHYL3-METHYLTHIOACETATEMETHYL S-METHYLTHIOGLYCOLATEMethyl(Methylthio)acetate>METHYL (METHYLMERCAPTO)ACETATEMethyl (methylsulfanyl)acetateMethyl (methylthio)acetate 98%

DTXSID20168090EINECS 240-683-4FEMA NO. 4003METHYL METHYLSULFANYLACETATEMETHYL (METHYLTHIO)ACETATE [FHFI]METHYLSULFANYLACETIC ACID METHYL ESTERRefChem:157120DTXCID1090581

データベース識別子

CAS: 16630-66-3
PubChem CID: 85522
DTXSID: DTXSID20168090
ChEBI: CHEBI:173329
UNII: GN58C28ML9
EC Number: 240-683-4
Nikkaji: J318.271A

物性

構造計算による物性

XLogP: 0.8
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: 3
重原子数: 7
形式電荷: 0
複雑度: 62

実験および物理化学的性質

Density1.105-1.115 (20 °C)

Solubility · 2 件

Soluble in non-polar solvents; insoluble in water

Soluble (in ethanol)

Boiling Point · 2 件

49.00 to 51.00 °C. @ 12.00 mm Hg

144-145 °C

Refractive Index1.464-1.466

Physical DescriptionClear, colourless liquid; Fruity, pungent aroma

Kovats Retention Index · 3 件

925；855

918；889；894；904；929

1412；1386；1402；1395；1414；1352；1393

物理化学的性質

沸点: 49 · 49-51 °C/12 mmHg (lit.)
比重(密度): 1.11 g/mL · 1.11 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.4650(lit.)
FEMA: 4003 · 4003 | METHYL (METHYLTHIO)ACETATE
闪点: 140 °F · 140 °F
貯蔵温度: 2 · 2-8°C
外見: clear liquid
色: Colorless to Almost colorless
比重: 1.11 · 1.110
臭い (Odor): 0.1 %。亜硫酸を含む調理済みジャガイモ、ローストしたナッツ、フルーティーなトロピカル · ジプロピレングリコール中0.10%。亜硫酸を含む調理済みジャガイモ、ローストしたナッツ、フルーティーなトロピカル
においのタイプ: ナッティ
由来生物: synthetic
JECFA Number: 1691 · 1691
BRN: 1902431 · 1902431
InChI: 1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3
InChIKey: HZYCAKGEXXKCDM-UHFFFAOYSA-N
SMILES: COC(=O)CSC
LogP: 0.82 · 0.82
CAS データベース: 16630 · 16630-66-3(CAS DataBase Reference)

化学的性質

化学的特性clear colorless to dark yellow liquid

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 52.9% (91 of 172) of all reports.

Warning

H226 (47.1%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 172 reports by companies from 4 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 91 of 172 reports by companies.；There are 3 notifications provided by 81 of 172 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Regulatory Information · 4 件

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

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

Status: Active Update: 03-04-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/23405

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

Hazard Classes and CategoriesFlam. Liq. 3 (47.1%)

法規制情報

Regulatory Information · 4 件

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

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

Status: Active Update: 03-04-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/23405

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

安全データ

F: 8-13
wgk: 3
ridadr: UN 3272 3/PG 3
hs_code: 29309090
消防法: 危-4-2-III
hazard_code: F
safety_code: 24/25
hazard_class: 3.2
packing_group: III
Hazard Classifications: Flam. Liq. 3
ストレージクラス: 3 - Flammable liquids

化学と産業

薬理情報

Cellular LocationsCytoplasm；Extracellular；Membrane

用途と製造

Use Classification · 4 件

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

応用分野 · 3 件

天然物の起源Reportedly present in cantaloupe, honeydew, watermelon, papaya, pineapple, durian (Durio zibethinus) and kiwifruit

使用Methyl (methylthio)acetate may be used in chemical synthesis.

一般的な説明Methyl (methylthio)acetate is a thioether ester and is considered of importance to the aroma profiles of Cucumis melo fruit. It is identified as new sulfur volatile in strawberry.

上流・下流製品情報

下流製品

2-(メチルチオ)エタノール methyl 2-bromo-2-(methylsulfanyl)acetate

サプライヤー50 社

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

北京福源坊科技有限公司010-57903446 15869909019 · [email protected]

广州纳珑化工有限公司13192879270; 13192879270 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

2-(メチルチオ)酢酸メチル

基本情報