ぎ酸ベンジル
ぎ酸ベンジル · ベンジル=ホルマート · ベンジルフォ-メ-ト · 蟻酸ベンジル · ベンジルホルマート · ベンジルホルマート, 97% · Benzyl alcohol, formate · FEMA 2145
識別子と物理属性
| CAS No. | 104-57-4 |
|---|---|
| 分子式 | C8H8O2 |
| 平均分子量 | 136.15 g/mol |
| 単同位体質量 | 136.0524295 g/mol |
| SMILES | O=COCc1ccccc1 |
| InChIKey | UYWQUFXKFGHYNT-UHFFFAOYSA-N |
| PubChem CID | 7708 |
| ChEBI | CHEBI:3057 |
| EC No. | 203-214-4 |
| DTXSID | DTXSID5059298 |
| 現地名 | ぎ酸ベンジル |
化学・物理的性質
| XLogP | 1.6 |
|---|---|
| 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 | 3 |
| 重原子数 | 10 |
| 形式電荷 | 0 |
| 複雑度 | 95.4 |
| 医薬品 | Pharmaceuticals -> Listed in ZINC15 |
| SpringerMaterials Properties | Boiling point |
| 香料 | Fragrance Ingredient (Benzyl formate) -> IFRA transparency List |
| 食品添加物 | FLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 密度 | 1.082-1.0921.088 g/mL at 25 °C(lit.) |
| 香味料 | EU Flavoring substances |
| 溶解度 | insoluble in watersoluble in organic solvents, oilsmiscible at room temperature (in ethanol)水に不溶、有機溶剤、油に可溶。 |
| 沸点 | 202.00 to 203.00 °C. @ 760.00 mm Hg202 °C203 °C(lit.) |
| 屈折率 | 1.508-1.518n20/D 1.511(lit.) |
| Physical Description | colourless liquid with an intense pleasant, floral-fruity odour |
| 融点 | 3.6℃ |
| 蒸気圧 | 1.69hPa at 20℃ |
| FEMA | 2145 | BENZYL FORMATE |
| 引火点 | 180 °F |
| 貯蔵条件 | Inert atmosphere,Room Temperature |
| 外観・状態 | clear liquid |
| 色 | 無色の液体 |
| 比重 | 1.091 (20/4℃) |
| 臭い | 力強いフルーティーでスパイシーな香り |
| においのタイプ | 花柄 |
| 由来生物 | synthetic |
| Merck | 14,1134 |
| JECFA Number | 841 |
| BRN | 2041319 |
| ヘンリー定数 | 2.0×100 mol/(m3Pa) at 25℃, Brockbank (2013) |
| 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/C8H8O2/c9-7-10-6-8-4-2-1-3-5-8/h1-5,7H,6H2 |
| InChIKey | UYWQUFXKFGHYNT-UHFFFAOYSA-N |
| SMILES | O=COCC1=CC=CC=C1 |
| LogP（分配係数） | 1.79 at 21.9℃ |
| CAS データベース | 104-57-4(CAS DataBase Reference) |
| NISTの化学物質情報 | Formic acid, phenylmethyl ester(104-57-4) |
| EPAの化学物質情報 | Formic acid, phenylmethyl ester (104-57-4) |
化学的特性
Benzyl formate has an intense, pleasant, floral-fruity odor and sweet taste reminiscent of apricot and pineapple.
安全性と法規制
| GHS 分類 | WarningH302 (> 99.9%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1737 reports by companies from 8 notifications to the ECHA C&L Inventory. |
|---|---|
| 規制情報 | Chemical: Formic acid, phenylmethyl esterCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Status: Active Update: 24-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/16783Formic acid, 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 - Formic acid, phenylmethyl ester: Human health tier I assessment |
| Hazard Classes and Categories | Acute Tox. 3 (> 99.9%) |
| 水環境危害等級（WGK） | 1 |
| TSCA 収載状態 | TSCA listed |
| RTECS 番号 | LQ5400000 |
| 輸送番号（UN） | NA 1993 / PGIII |
| 毒性 | LD50 orl-rat: 1400 mg/kg FCTXAV 11,1019,73 |
| 税関コード | 29151300 |
| 危険文句（R） | 21/22 |
| 化審法 | (3)-1020 |
| 消防法 | 危-4-3-III |
| 危険表示 | Xn |
| 安全措置（S） | 36-36/37-23 |
| 危険等級 | Acute Tox. 4 DermalAcute Tox. 4 Oral |
| 貯蔵分類 | 10 - Combustible liquids |
用途
天然物の起源
Reported found in the oil of Rosa rugosa, sour cherry, American cranberry, ligonberry, coffee, black tea, Agaricus mushroom, Ocimum basilicum, Bourbon vanilla and crowberry (Empetrum nigrum Coll.).
使用
Solvent for cellulose esters; in perfumery.It has a very sweet taste, more fruity than floral, spicy Banana-type. It is used quite frequently in perfume compositions, for floral bases such as Jasmin, Gardenia, NeroIi, Hyacinth, Carnation, and Fougeres and used in flavour compositions for imitation: Apricot, Banana, Cherry, Chocolate, Honey, Liquor, Nut, Peach, Plum, Prune, Pineapple, etc. Concentrations are usually about 12-15 ppm in the finished product. In chewing gum, the concentration may be as high as 35 ppm.
製法・合成法
製造方法
By heating a mixture of formic/acetic anhydride and benzyl alcohol to 50°C; by passing a mixture of formic acid and excess benzyl alcohol over a catalyst (ThO2 or TiO2) at high temperature.