化工社化工社 化学情報印刷レポート · 研究参考用
イソ吉草酸2-フェニルエチル
3-メチル酪酸2-フェニルエチル · 3-メチルブタン酸2-フェニルエチル · イソ吉草酸2-フェニルエチル · イソ吉草酸フェネチル · フェネチル 2－メチルブチレ-ト · イソ吉草酸フェニルエチル · PHENETHYL ISOVALERATE · Butanoic acid, 3-methyl-, 2-phenylethyl ester
識別子と物理属性
| CAS No. | 140-26-1 |
|---|---|
| 分子式 | C13H18O2 |
| 平均分子量 | 206.28 g/mol |
| 単同位体質量 | 206.13067981 g/mol |
| SMILES | CC(C)CC(=O)OCCc1ccccc1 |
| InChIKey | JIMGVOCOYZFDKB-UHFFFAOYSA-N |
| PubChem CID | 8792 |
| EC No. | 205-406-3 |
| DTXSID | DTXSID2059693 |
| 現地名 | イソ吉草酸2-フェニルエチル |
化学・物理的性質
| XLogP | 3.6 |
|---|---|
| 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 | 6 |
| 重原子数 | 15 |
| 形式電荷 | 0 |
| 複雑度 | 181 |
| SpringerMaterials Properties | Surface tension |
| 香料 | Fragrance Ingredient (Phenethyl isovalerate) -> IFRA transparency List |
| 食品添加物 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 密度 | 0.973-0.9760.974 g/mL at 25 °C(lit.) |
| 香味料 | EU Flavoring substances |
| 溶解度 | Insoluble in watersoluble in oils1 mL in 3 ml 80% ethanol (in ethanol) |
| 沸点 | 263.00 to 264.00 °C. @ 760.00 mm Hg263 °C268 °C(lit.) |
| 屈折率 | 1.482-1.487n20/D 1.485(lit.) |
| Physical Description | Colourless to slighty yellow liquidfruity or rose-like odour |
| 蒸気圧 | 0.943Pa at 25℃ |
| FEMA | 2871 | PHENETHYL ISOVALERATE |
| 引火点 | >230 °F |
| 貯蔵条件 | Sealed in dry,Room Temperature |
| 外観・状態 | clear liquid |
| 色 | 無色～微黄色の液体 |
| 臭い | フルーティー、バラの香り |
| においのタイプ | 花柄 |
| 由来生物 | synthetic |
| JECFA Number | 994 |
| 主な用途 | フレーバーそして香料 |
| 化粧品成分の機能 | 香料 |
| InChI | 1S/C13H18O2/c1-11(2)10-13(14)15-9-8-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3 |
| InChIKey | JIMGVOCOYZFDKB-UHFFFAOYSA-N |
| SMILES | CC(C)CC(=O)OCCc1ccccc1 |
| LogP（分配係数） | 3.972 |
| CAS データベース | 140-26-1(CAS DataBase Reference) |
| EPAの化学物質情報 | Butanoic acid, 3-methyl-, 2-phenylethyl ester (140-26-1) |
化学的特性
FEMA 2871 has been identified as a volatile aroma component of peppermint oils. The fruitiness of its odor is even more pronounced than that of the isobutyrate. It is used in small quantities for the same purposes as phenylethyl isobutyrate.
安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 74.1% (326 of 440) of all reports.H411 (25.9%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]P273, P391, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 440 reports by companies from 3 notifications to the ECHA C&L Inventory. |
|---|---|
| 規制情報 | Chemical: Butanoic acid, 3-methyl-, 2-phenylethyl esterRegulation (EC) No 1831/2003 (amended)REACH registered substance: Phenethyl isovalerate (EC: 205-406-3)Butanoic acid, 3-methyl-, 2-phenylethyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| その他の安全情報 | IMAP assessments - Butanoic acid, 3-methyl-, 2-phenylethyl ester: Human health tier I assessment |
| Hazard Classes and Categories | Aquatic Chronic 2 (25.9%) |
| 水環境危害等級（WGK） | 1 |
| TSCA 収載状態 | TSCA listed |
| RTECS 番号 | NY1511500 |
| 毒性 | LD50 orl-rat: 6220 mg/kg VPITAR 33(5),48,74 |
| 税関コード | 29156000 |
| 化審法 | (3)-1040, (3)-1045 |
| 消防法 | 危-4-3-III |
| 安全措置（S） | 24/25 |
| 貯蔵分類 | 10 - Combustible liquids |
用途
天然物の起源
Reported found in peppermint oil, spearmint oil, Scotch spearmint oil, beer, grape brandy, cognac, cider and lamb’s lettuce.
製法・合成法
製造方法
By esterification of phenethyl alcohol with isovaleric acid.