イソ酪酸ベンジル
イソ酪酸ベンジル · 1-(ベンジルオキシ)-2-メチルプロパナール · 2-メチルプロパン酸ベンジル · 2-メチルプロピオン酸ベンジル · ベンジルイソブチレ-ト · FEMA 2141 · Propanoic acid, 2-methyl-, phenylmethyl ester · Benzylisobutyrat
識別子と物理属性
| CAS No. | 103-28-6 |
|---|---|
| 分子式 | C11H14O2 |
| 平均分子量 | 178.23 g/mol |
| 単同位体質量 | 178.09937969 g/mol |
| SMILES | CC(C)C(=O)OCc1ccccc1 |
| InChIKey | UIKJRDSCEYGECG-UHFFFAOYSA-N |
| PubChem CID | 7646 |
| ChEMBL | CHEMBL3561355 |
| ChEBI | CHEBI:173823 |
| EC No. | 203-095-9 |
| DTXSID | DTXSID6047602 |
| 現地名 | イソ酪酸ベンジル |
化学・物理的性質
| XLogP | 3 |
|---|---|
| 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 | 13 |
| 形式電荷 | 0 |
| 複雑度 | 157 |
| SpringerMaterials Properties | Optical coefficient |
| 香料 | Fragrance Ingredient (Benzyl isobutyrate) -> IFRA transparency List |
| 食品添加物 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 密度 | 1.000-1.0061.003 g/mL at 25 °C(lit.) |
| 香味料 | EU Flavoring substances |
| 溶解度 | insoluble in water and glycerin, soluble in organic solvents, oilsmiscible at room temperature (in ethanol)989.48mg/L at 25℃ |
| 沸点 | 229.00 to 230.00 °C. @ 760.00 mm Hg229 °C238 °C(lit.) |
| 屈折率 | 1.488-1.492n20/D 1.49(lit.) |
| Physical Description | Liquidcolourless liquid with a fresh, fruity-floral odour |
| 蒸気圧 | 5.7Pa at 25℃ |
| FEMA | 2141 | BENZYL ISOBUTYRATE |
| 引火点 | 138 °F |
| 貯蔵条件 | Store at room temperature, keep dry and cool |
| 外観・状態 | clear liquid |
| 色 | Colorless to Almost colorless |
| 臭い | 100.00%で。ジャスミン オイリー フルーティー スイート ローズ トロピカル |
| においのタイプ | 花柄 |
| 由来生物 | synthetic |
| JECFA Number | 844 |
| BRN | 1869299 |
| 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/C11H14O2/c1-9(2)11(12)13-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3 |
| InChIKey | UIKJRDSCEYGECG-UHFFFAOYSA-N |
| SMILES | CC(C)C(=O)OCc1ccccc1 |
| LogP（分配係数） | 2.99 at 25℃ |
| CAS データベース | 103-28-6(CAS DataBase Reference) |
| NISTの化学物質情報 | Propanoic acid, 2-methyl-, phenylmethyl ester(103-28-6) |
| EPAの化学物質情報 | Propanoic acid, 2-methyl-, phenylmethyl ester (103-28-6) |
化学的特性
Benzyl isobutyrate has a fresh, floral, somewhat jasmine-like, fruity odor and sweet, strawberry-like taste.
安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 96% (1604 of 1670) of all reports.Not ClassifiedAggregated GHS information provided per 1670 reports by companies from 3 notifications to the ECHA C&L Inventory. |
|---|---|
| 規制情報 | Chemical: Propanoic acid, 2-methyl-, phenylmethyl esterCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Status: Cease Manufacture Update: 08-02-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/18591Propanoic acid, 2-methyl-, phenylmethyl 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 - Propanoic acid, 2-methyl-, phenylmethyl ester: Human health tier I assessment |
| Hazard Classes and Categories | Not Classified |
| 水環境危害等級（WGK） | 1 |
| TSCA 収載状態 | TSCA listed |
| RTECS 番号 | NQ4550000 |
| 輸送番号（UN） | UN 3272 3/PG 3 |
| 毒性 | The acute oral LD50 in rats was found to be 2850 mg/kg. The acute dermal LD50 was reported to be > 5 ml/kg in the rabbit |
| 税関コード | 29156000 |
| 危険文句（R） | 10 |
| 化審法 | (3)-1020, (3)-1045 |
| 消防法 | 危-4-3-III |
| 安全措置（S） | 16-24/25 |
| 危険等級 | Flam. Liq. 3 |
| 貯蔵分類 | 3 - Flammable liquids |
用途
天然物の起源
Reported found in mint, spearmint, beer, cherimoya (Annona cherimolia Mill.) and Passiflora edulis hybrid juice.
使用
Useful in fruity-spicy-herbaceous fragrance types, in Gardenia, Jasmin, Rose bases, etc., in trace amounts or in higher concentration if used as a modifier for Benzyl acetate. Occasionally used in flavour compositions, mainly in imitation Banana, Raspberry, Strawberry, and in “Tutti-frutti” flavour. Concentrations are usually about 25 ppm in the finished product.
製法・合成法
製造方法
May be prepared from benzyl alcohol and isobutyric acid, by the action of aluminum ethylate on a mixture of benzyl and butyric aldehydes.