2-フランカルボン酸メチル
2-フランカルボン酸メチル · 2-フロ酸メチル · ピロ粘液酸メチル · α-フロ酸メチル · 2-フル酸メチル · ピロムチン酸メチル · ピロムコ酸メチル · フラン-2-カルボン酸メチル
識別子と物理属性
| CAS No. | 1334-76-5 |
|---|---|
| 分子式 | C6H6O3 |
| 平均分子量 | 126.11 g/mol |
| 単同位体質量 | 126.03169405 g/mol |
| SMILES | COC(=O)c1ccco1 |
| InChIKey | HDJLSECJEQSPKW-UHFFFAOYSA-N |
| PubChem CID | 11902 |
| ChEBI | CHEBI:167081 |
| EC No. | 210-254-6 |
| DTXSID | DTXSID7060598 |
| 現地名 | 2-フランカルボン酸メチル |
化学・物理的性質
| XLogP | 1 |
|---|---|
| 極性表面積 | 39.4 |
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 3 |
| 回転可能結合数 | 2 |
| 重原子数 | 9 |
| 形式電荷 | 0 |
| 複雑度 | 111 |
| LogP（分配係数） | 1.00 |
| 密度 | 1.176-1.1811.179 g/mL at 25 °C (lit.) |
| 溶解度 | insoluble to slightly soluble in watersoluble in oilsmiscible (in ethanol)Chloroform (Slightly), Methanol (Slightly)わずかに溶ける |
| 沸点 | 181.00 to 182.00 °C. @ 760.00 mm Hg181 °C181 °C (lit.) |
| 屈折率 | 1.485-1.490n20/D 1.487(lit.) |
| Physical Description | LiquidColourless to pale yellow liquid, berry, fruity, winey, heavy odour |
| Kovats Retention Index | 950956983984.9980978981985972937976975970157215531563156215641565156715691561151515581557157815701567.4 |
| FEMA | 2703 | METHYL 2-FUROATE |
| 引火点 | 164 °F |
| 貯蔵条件 | Inert atmosphere,Room Temperature |
| 外観・状態 | 液体 |
| 色 | 澄んだ淡黄色～褐色 |
| 臭い | フルーティーでキノコのような香り |
| においのタイプ | 真菌性の |
| 由来生物 | synthetic |
| Merck | 14,4307 |
| JECFA Number | 746 |
| BRN | 111110 |
| 化粧品成分の機能 | 香料 |
| InChI | 1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3 |
| InChIKey | HDJLSECJEQSPKW-UHFFFAOYSA-N |
| SMILES | COC(=O)c1ccco1 |
| LogP（分配係数） | 0.99 |
| CAS データベース | 611-13-2(CAS DataBase Reference) |
| NISTの化学物質情報 | Methyl 2-furoate(611-13-2) |
| EPAの化学物質情報 | 2-Furancarboxylic acid, methyl ester (611-13-2) |
化学的特性
Colorless to light yellow liqui
安全性と法規制
| GHS 分類 | DangerH301 (98.4%): Toxic if swallowed [Danger Acute toxicity, oral]P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1609 reports by companies from 10 notifications to the ECHA C&L Inventory.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: 2-Furancarboxylic acid, methyl esterRegulation (EC) No 1831/2003 (amended)Methyl 2-furancarboxylate: 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 - 2-Furancarboxylic acid, methyl ester: Environment tier I assessment |
| Hazard Classes and Categories | Acute Tox. 3 (98.4%) |
| 水環境危害等級（WGK） | 3 |
| TSCA 収載状態 | TSCA listed |
| RTECS 番号 | LV1950000 |
| 輸送番号（UN） | UN 2810 6.1/PG 3 |
| 税関コード | 29321900 |
| 危険文句（R） | 36/37/38-21/22-22 |
| 化審法 | (5)-46 |
| 消防法 | 危-4-3-III |
| 危険表示 | Xn,Xi |
| hazard_note | Irritant |
| 安全措置（S） | 26-36-36/37/39 |
| 危険等級 | 6.1Acute Tox. 3 OralAcute Tox. 4 DermalEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 包装等級 | III |
| 貯蔵分類 |
用途
説明
Methyl 2-furoate has a pleasant, fruity odor similar to mushroom, fungus or tobacco with a sweet, tart, fruity taste that is quite heavy. May be prepared from 2-furoic acid in methanol solution in the presence of HCL as catalyst (oxidation or Carmizzaro reaction).
天然物の起源
Reported found in cranberry, guava, baked potato, raisin, papaya, blackberry, baked potato, tomato, cognac, coffee, filbert, peanut, cocoa, passion fruit, almonds, tamarind, soursop, dried bonito, kiwifruit, mountain papaya, wild rice, okra, grape brandy and roasted hazelnut.
使用
Methyl 2-furoate (Methyl furan-2-carboxylate, Methyl pyromucate) was used to synthesize cis-fused 5-oxofuro[2,3-b]furans. It was also used in the preparation of sesquiterpene lactone.
一般的な説明
Methyl 2-furoate has been identified as one of the volatile flavor compounds in tequila, okra, berrycactus and black currant juice.
製法・合成法
製造方法
From 2-furoic acid in methanol solution in the presence of HCl as catalyst (oxidation or Carmizzaro reaction)