Methyl 2-furoate
METHYL FURAN-2-CARBOXYLATE · FEMA 2703 · 2-FURANCARBOXYLIC ACID METHYL ESTER · METHYL PYROMUCATE · METHYL 2-FURANCARBOXYLATE · MEFAT · 2-METHYLFUROATE · Methyle furoate
식별자 및 물리적 특성
| CAS No. | 1334-76-5 |
|---|---|
| 분자식 | C6H6O3 |
| 평균 분자량 | 126.11 g/mol |
| 단동위원소 질량 | 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 |
화학 및 물리적 성질
| XLogP | 1 |
|---|---|
| 극성 표면적 | 39.4 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 9 |
| 형식 전하 | 0 |
| 복잡도 | 111 |
| LogP(분배 계수) | 1.00 |
| 밀도 | 1.176-1.1811.179 g/mL at 25 °C (lit.) |
| 용해도 | insoluble to slightly soluble in watersoluble in oilsmiscible (in ethanol)클로로포름(약간 용해됨), 메탄올(약간 용해됨) |
| 끓는 점 | 181.00 to 182.00 °C. @ 760.00 mm Hg181 °C181 °C (lit.) |
| 굴절률 | 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 |
| 인화점 | 164 °F |
| 저장 조건 | Inert atmosphere,Room Temperature |
| 물리적 상태 | 액체 |
| 색상 | 투명하고 연한 노란색에서 갈색까지 |
| 냄새 | 과일향, 버섯 같은 냄새 |
| 향취 유형 | 곰팡이 |
| 생물학적 소스 | synthetic |
| 용해도 | 약간 용해됨 |
| Merck | 14,4307 |
| JECFA Number | 746 |
| BRN | 111110 |
| 화장품 원료 기능 | 향수 |
| 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(분배 계수) | 0.99 |
| NIST | Methyl 2-furoate(611-13-2) |
| EPA | 2-Furancarboxylic acid, methyl ester (611-13-2) |
화학적 성질
Colorless to light yellow liqui
안전 및 규제
| GHS 분류 | 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. |
|---|---|
| 규제 정보 | 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 |
| 기타 안전 정보 | IMAP assessments - 2-Furancarboxylic acid, methyl ester: Environment tier I assessment |
| Hazard Classes and Categories | Acute Tox. 3 (98.4%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | LV1950000 |
| 운송 번호(UN) | UN 2810 6.1/PG 3 |
| 관세 코드 | 29321900 |
| 위험 문구(R) | 36/37/38-21/22-22 |
| 위험 표시 | Xn,Xi |
| 안전 문구(S) | 26-36-36/37/39 |
| 포장분류 | III |
| 위험 등급 | 6.1Acute Tox. 3 OralAcute Tox. 4 DermalEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 위험 참고 사항 | Irritant |
| 저장 분류 | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
용도
개요
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).
출처
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.
용도
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.
일반 설명
Methyl 2-furoate has been identified as one of the volatile flavor compounds in tequila, okra, berrycactus and black currant juice.
제조 및 합성 방법
제조 방법
From 2-furoic acid in methanol solution in the presence of HCl as catalyst (oxidation or Carmizzaro reaction)