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2-(メチルチオ)酢酸メチル
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 4003 · Methyl 2-(methylthio)acetate · METHYL3-METHYLTHIOACETATE · METHYL (METHYLTHIO)ACETATE
識別子と物理属性
| CAS No. | 16630-66-3 |
|---|---|
| 分子式 | C4H8O2S |
| 平均分子量 | 120.17 g/mol |
| 単同位体質量 | 120.02450067 g/mol |
| SMILES | COC(=O)CSC |
| InChIKey | HZYCAKGEXXKCDM-UHFFFAOYSA-N |
| PubChem CID | 85522 |
| ChEBI | CHEBI:173329 |
| EC No. | 240-683-4 |
| DTXSID | DTXSID20168090 |
| 現地名 | 2-(メチルチオ)酢酸メチル |
化学・物理的性質
| XLogP | 0.8 |
|---|---|
| 極性表面積 | 51.6 |
| 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 |
| 密度 | 1.105-1.115 (20 °C)1.11 g/mL at 25 °C (lit.) |
| 溶解度 | Soluble in non-polar solventsinsoluble in waterSoluble (in ethanol) |
| 沸点 | 49.00 to 51.00 °C. @ 12.00 mm Hg144-145 °C49-51 °C/12 mmHg (lit.) |
| 屈折率 | 1.464-1.466n20/D 1.4650(lit.) |
| Physical Description | Clear, colourless liquidFruity, pungent aroma |
| Kovats Retention Index | 9258559188898949049291412138614021395141413521393 |
| FEMA | 4003 | METHYL (METHYLTHIO)ACETATE |
| 引火点 | 140 °F |
| 貯蔵条件 | 2-8°C |
| 外観・状態 | clear liquid |
| 色 | Colorless to Almost colorless |
| 比重 | 1.110 |
| 臭い | 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 |
| BRN | 1902431 |
| InChI | 1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3 |
| InChIKey | HZYCAKGEXXKCDM-UHFFFAOYSA-N |
| SMILES | COC(=O)CSC |
| LogP（分配係数） | 0.82 |
| CAS データベース | 16630-66-3(CAS DataBase Reference) |
化学的特性
clear colorless to dark yellow liquid
安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 52.9% (91 of 172) of all reports.WarningH226 (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. |
|---|---|
| 規制情報 | Chemical: Acetic acid, (methylthio)-, methyl esterCommission 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/23405Acetic acid, (methylthio)-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Flam. Liq. 3 (47.1%) |
| F | 8-13 |
| 水環境危害等級（WGK） | 3 |
| 輸送番号（UN） | UN 3272 3/PG 3 |
| 税関コード | 29309090 |
| 消防法 | 危-4-2-III |
| 危険表示 | F |
| 安全措置（S） | 24/25 |
| 危険等級 | 3.2Flam. Liq. 3 |
| 包装等級 | III |
| 貯蔵分類 | 3 - Flammable liquids |
用途
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.