2-Acetyl-5-Methylfuran
2-ACETYL-5-METHYLFURAN · FEMA 3609 · 2-Acetyl, 5-mefuran · 5-Methyl-2-acetalfuran · 2-acetyl-5-methyl-fura · 2-METHYL-5-ACETYLFURAN · 5-Acetyl-2-methylfuran · 5-Methyl-Z-acetylfuran
식별자 및 물리적 특성
| CAS No. | 1193-79-9 |
|---|---|
| 분자식 | C7H8O2 |
| 평균 분자량 | 124.14 g/mol |
| 단동위원소 질량 | 124.0524295 g/mol |
| SMILES | CC(=O)c1ccc(C)o1 |
| InChIKey | KEFJLCGVTHRGAH-UHFFFAOYSA-N |
| PubChem CID | 14514 |
| ChEMBL | CHEMBL455506 |
| ChEBI | CHEBI:562752 |
| EC No. | 214-779-1 |
| DTXSID | DTXSID70152409 |
화학 및 물리적 성질
| XLogP | 1.4 |
|---|---|
| 극성 표면적 | 30.2 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 9 |
| 형식 전하 | 0 |
| 복잡도 | 120 |
| SpringerMaterials Properties | Chemical shift |
| 향료 | Fragrance Ingredient (2-Acetyl-5-methylfuran) -> IFRA transparency List |
| 식품 첨가물 | FLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 밀도 | 1.065-1.0741.066 g/mL at 25 °C (lit.) |
| 향미제 | EU Flavoring substances |
| 용해도 | slightlySlightly soluble in waterSoluble in corn oilSoluble (in ethanol)클로로포름, 메탄올(약간)에 용해됨 |
| 끓는 점 | 100.00 to 101.00 °C. @ 25.00 mm Hg71-72 °C (8 mm Hg)100-101 °C/25 mmHg (lit.) |
| 굴절률 | 1.511-1.517n20/D 1.512(lit.) |
| Physical Description | Clear to almost yellow orange liquidStrong, nutty, hay-coumarin odor |
| 녹는점 | 2 °C |
| 증기 밀도 | >1 (vs air) |
| FEMA | 3609 | 2-ACETYL-5-METHYLFURAN |
| 인화점 | 176 °F |
| 저장 조건 | Inert atmosphere,Room Temperature |
| 물리적 상태 | 투명한 액체 |
| 비중 | 1.066 |
| 색상 | 밝은 노란색에서 갈색까지 |
| 냄새 | 디프로필렌 글리콜 중 0.10%. 강한 곰팡내 나는 견과류 건초 코코넛 쿠마린 밀키 |
| 향취 유형 | 견과류 |
| 생물학적 소스 | synthetic |
| 용해도 | 물에 약간 용해됩니다. 알코올에 용해됩니다. |
| JECFA Number | 1504 |
| BRN | 110853 |
| 주요 응용 | 청소용품화장품음식 및 음료개인 위생 관리 |
| InChI | 1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3 |
| InChIKey | KEFJLCGVTHRGAH-UHFFFAOYSA-N |
| SMILES | CC(=O)c1ccc(C)o1 |
| LogP(분배 계수) | 0.98 |
| NIST | 2-Acetyl-5-methylfuran(1193-79-9) |
화학적 성질
Colorless to light yellow liqui
안전 및 규제
| GHS 분류 | WarningH302 (100%): 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 1594 reports by companies from 3 notifications to the ECHA C&L Inventory. |
|---|---|
| 규제 정보 | Chemical: Ethanone, 1-(5-methyl-2-furanyl)-Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Ethanone, 1-(5-methyl-2-furanyl)-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| 수질 위해 등급(WGK) | 3 |
| RTECS 번호 | LT8528000 |
| 운송 번호(UN) | 2810 |
| 독성 | mouse,LD50,oral,438mg/kg (438mg/kg),Drug and Chemical Toxicology. Vol. 3, Pg. 249, 1980. |
| 관세 코드 | 29321900 |
| 위험 문구(R) | 22 |
| 위험 표시 | Xn,Xi |
| 안전 문구(S) | 36 |
| 포장분류 | III |
| 위험 등급 | 6.1(b)Acute Tox. 4 Oral |
| 위험 참고 사항 | Harmful |
| 저장 분류 | 10 - Combustible liquids |
용도
출처
Reported found in coffee, roasted filberts, tomato juice, raisin, roasted onion, French fried potato, crispbread, smoked fatty fish, boiled/cooked beef, fried cured pork, beer, cognac, rum, malt whiskey, cocoa, black tea, wild rice (Zizania aquatuca), and squid.
용도
Glucose was transformed to various furan compounds and carboxylic acids derivatives by heat treatment of autoclave such as levulinic acid, 2-acetylfuran and 2-acetyl-5-methylfuran. using 2-acetyl-5-methylfuran or 1,5-dimethyl-2-pyrrolecarbonitrile as reactants, that the formation of the 4-arylation products. Reaction of 2-acetyl-5-methylfuran 6a with 2-aminoethanol pioduced in 79% yield the aminal.
일반 설명
s-cis-trans isomerism of 2-acetyl-5-methylfuran was investigated by IR and NMR spectroscopy.