2-エチルフラン
2-エチルフラン · エチルフラン, 2- · Furan, 2-ethyl- · FEMA 3673 · 2-Ethylfurane · 2-ethyl-fura · a-ethylfuran · 2-ETHYLFURAN
識別子と物理属性
| CAS No. | 3208-16-0 |
|---|---|
| 分子式 | C6H8O |
| 平均分子量 | 96.13 g/mol |
| 単同位体質量 | 96.05751487 g/mol |
| SMILES | CCc1ccco1 |
| InChIKey | HLPIHRDZBHXTFJ-UHFFFAOYSA-N |
| PubChem CID | 18554 |
| ChEMBL | CHEMBL2269084 |
| ChEBI | CHEBI:141565 |
| EC No. | 221-714-0 |
| DTXSID | DTXSID7062906 |
| 現地名 | 2-エチルフラン |
化学・物理的性質
| XLogP | 2.4 |
|---|---|
| 極性表面積 | 13.1 |
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 1 |
| 回転可能結合数 | 1 |
| 重原子数 | 7 |
| 形式電荷 | 0 |
| 複雑度 | 52 |
| LogP（分配係数） | 2.40 |
| 密度 | 0.909-0.9150.912 g/mL at 25 °C (lit.) |
| 溶解度 | Insoluble in waterSoluble in oilsSoluble (in ethanol)Chloroform (Slightly), Methanol (Slightly) |
| 沸点 | 92.00 to 93.00 °C. @ 765.00 mm Hg92-93 °C92-93 °C/768 mmHg (lit.) |
| 屈折率 | 1.444-1.450n20/D 1.439(lit.) |
| Physical Description | Colourless liquidPowerful, smoky burnt aroma |
| Kovats Retention Index | 676689.8682694733698691692684685.81687.1690705688689.6703720702713700701730704707945950955947956949952962957960964965 |
| 融点 | -62.8°C (estimate) |
| FEMA | 3673 | 2-ETHYLFURAN |
| 引火点 | 28 °F |
| 貯蔵条件 | Keep in dark place,Sealed in dry,2-8°C |
| 外観・状態 | liquid |
| 比重 | 0.912 |
| 色 | Colorless to Orange to Green |
| 臭い | ジプロピレングリコール中10.00%。ケミカルビーニー エーテルのようなココア パンのようなモルティ コーヒー ナッツのような |
| においのタイプ | 化学薬品 |
| 由来生物 | synthetic |
| JECFA Number | 1489 |
| BRN | 105401 |
| 主な用途 | フレーバーそして香料 |
| InChI | 1S/C6H8O/c1-2-6-4-3-5-7-6/h3-5H,2H2,1H3 |
| InChIKey | HLPIHRDZBHXTFJ-UHFFFAOYSA-N |
| SMILES | CCc1ccco1 |
| LogP（分配係数） | 2.40 |
| CAS データベース | 3208-16-0(CAS DataBase Reference) |
| NISTの化学物質情報 | Furan, 2-ethyl-(3208-16-0) |
| EPAの化学物質情報 | Furan, 2-ethyl- (3208-16-0) |
化学的特性
2-Ethylfuran has a smoky burnt odor. When dilute, it has a warm, sweet odor. It has a coffee-like flavor (aroma).
安全性と法規制
| GHS 分類 | DangerH225 (11.1%): Highly Flammable liquid and vapor [Danger Flammable liquids]H301 (88.9%): Toxic if swallowed [Danger Acute toxicity, oral]H330 (88.9%): Fatal if inhaled [Danger Acute toxicity, inhalation]P210, P233, P240, P241, P242, P243, P260, P264, P270, P271, P280, P284, P301+P316, P303+P361+P353, P304+P340, P316, P320, P321, P330, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1447 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.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: Furan, 2-ethyl-Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Furan, 2-ethyl-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Flam. Liq. 2 (11.1%)Acute Tox. 3 (88.9%)Acute Tox. 2 (88.9%) |
| 水環境危害等級（WGK） | 3 |
| TSCA 収載状態 | TSCA listed |
| 輸送番号（UN） | UN 1993 3/PG 2 |
| 税関コード | 29321900 |
| 危険文句（R） | 11 |
| 消防法 | 危-4-1-II |
| 危険表示 | F,Xi |
| hazard_note | Irritant |
| 安全措置（S） | 16-29-33-9 |
| 危険等級 | 3Flam. Liq. 2 |
| 包装等級 | II |
| 貯蔵分類 | 3 - Flammable liquids |
用途
用途
有機合成原料。
説明
2-Ethylfuran is an empirical isomer of one of the Furanderivatives isolated from the volatile aroma of Coffee (roasted), namely 2,5-dimethylfuran. This Furan is used in imitation Coffee flavour and also occasionally in Caramel flavour. It requires considerable fixation for the latter purpose, due to the volatility of this material, while in Coffee flavor, the most volatile portion is generally the most important portion of the flavor picture. 2-Ethylfuran is produced from Furyl methyl carbinol by dehydration, followed by reduction. The carbinol is obtained by Grignard reaction on Furfural. 2-Ethylfuran is approved by the American F.D.A. as a synthetic flavor or adjuvant.
天然物の起源
Reported found in tomato, coffee, peppermint and spearmint oil, Parmesan cheese, bell pepper, cooked egg, smoked fish, roasted chicken, cooked beef, cocoa, coffee, tea, pecans, filberts and soybeans.
使用
2-Ethylfuran was used to investigate the gas phase products formed from the Cl atoms initiated reactions of 2-ethylfuran by in situ long-path FTIR absorption spectroscopy. It was also used in the synthesis of 4-oxo-(E)-2-hexenal via ring opening reaction using aqueous N-bromosuccinimide.
一般的な説明
2-Ethylfuran undergoes tetraphenylporphin-photosensitized oxygenation in non-polar aprotic solvents via (4+2)-cycloaddition of singlet oxygen to yield the corresponding monomeric unsaturated secondary ozonide.
製法・合成法
製造方法
By dehydration of furyl methyl carbinol followed by reduction.