2-ヘキセン酸メチル
2-ヘキセン酸メチル · FEMA 2709 · Methyl-2-Furaote · METHYL 2-HEXENOATE · METHYL T2 HEXENOATE · Methyl hex-2-enoate · 2-Hexenoic acid methyl · METHYL TRANS-2-HEXENOATE
識別子と物理属性
| CAS No. | 2396-77-2 |
|---|---|
| 分子式 | C7H12O2 |
| 平均分子量 | 128.17 g/mol |
| 単同位体質量 | 128.08372962 g/mol |
| SMILES | CCCC=CC(=O)OC |
| InChIKey | GFUGBRNILVVWIE-UHFFFAOYSA-N |
| PubChem CID | 61310 |
| EC No. | 607-296-6 |
| DTXSID | DTXSID2062375 |
| 現地名 | 2-ヘキセン酸メチル |
化学・物理的性質
| XLogP | 1.9 |
|---|---|
| 極性表面積 | 26.3 |
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 2 |
| 回転可能結合数 | 4 |
| 重原子数 | 9 |
| 形式電荷 | 0 |
| 複雑度 | 105 |
| 食品添加物 | FLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 密度 | 0.911-0.9160.907±0.06 g/cm3(Predicted) |
| 香味料 | EU Flavoring substances |
| 溶解度 | Very slightly soluble in watersoluble in oilsSoluble (in ethanol)Very slightly soluble in water, soluble in alcohol and oils |
| 沸点 | 168-170 °C56-58 °C(Press: 13 Torr) |
| 屈折率 | 1.423-1.429 |
| Physical Description | Colourless mobile liquidFruity aroma |
| 融点 | 32 °C |
| FEMA | 2709 | METHYL 2-HEXENOATE |
| 貯蔵条件 | 2-8°C |
| 外観・状態 | mobile liquid |
| 色 | Colorless |
| 臭い | 100.00%で。ファットグリーン フルーティー パイナップル 素朴 |
| においのタイプ | 脂肪の多い |
| JECFA Number | 1809 |
| LogP（分配係数） | 2.38 |
| CAS データベース | 2396-77-2(CAS DataBase Reference) |
| NISTの化学物質情報 | 2-Hexenoic acid, methyl ester(2396-77-2) |
| EPAの化学物質情報 | 2-Hexenoic acid, methyl ester (2396-77-2) |
化学的特性
Methyl 2-hexenoate has a green, musty, earthy, sweet, fruity odor and a very powerful, sharp, green-fruity flavor
安全性と法規制
| GHS 分類 | WarningH226 (100%): 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 156 reports by companies from 1 notifications to the ECHA C&L Inventory. |
|---|---|
| 規制情報 | Chemical: 2-Hexenoic acid, methyl esterCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)2-Hexenoic acid, methyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Flam. Liq. 3 (100%) |
| TSCA 収載状態 | TSCA listed |
| 税関コード | 2916199590 |
用途
説明
Methyl 2-hexenoate has a green, musty, earthy, sweet, fruity odor with a very powerful, sharp, green-fruity flavor. May be prepared by boiling the corresponding acid with methanol in the presence of concentrated H2S04 in chloroform and subsequent elimination of water from the vapors using MgS04; also from 3-chloropropionic acid methyl ester and anhydrous sodium acetate in acetic acid.
天然物の起源
Reported found in papaya, peas, soursop and mountain papaya
使用
Methyl 2-hexenoate is used in flavor compositions for the type of fruit flavor demanding a rather sharp and green fruity topnote, such as Pineapple, Strawberry, etc. and in various fruit complexes. It is quite powerful, and the concentration used is normally equivalent to only 0.05 to 0.1 ppm in the finished product.
製法・合成法
製造方法
By boiling the corresponding acid with methanol in the presence of concentrated H2SO4 in chloroform and subsequent elimination of water from the vapors using MgSO4; also from 3-chloropropionic acid methyl ester and anhydrous sodium acetate in acetic acid