메틸(3-),-2-퓨라논
메틸(3-),-2-퓨라논 · 3-메틸-2(5H)-퓨란온 · 3-메틸-2(5H)-푸라논 · 3-Methylfuran-2(5H)-one · 2-Methyl-2-butenolide · 2(5H)-Furanone, 3-methyl- · 3-Methylbut-2-enolide · 3-METHYL-2(5H)-FURANONE
식별자 및 물리적 특성
| CAS No. | 22122-36-7 |
|---|---|
| 분자식 | C5H6O2 |
| 평균 분자량 | 98.1 g/mol |
| 단동위원소 질량 | 98.03677943 g/mol |
| SMILES | CC1=CCOC1=O |
| InChIKey | VGHBEMPMIVEGJP-UHFFFAOYSA-N |
| PubChem CID | 30945 |
| EC No. | 627-982-9 |
| DTXSID | DTXSID50176643 |
| 현지명 | 메틸(3-),-2-퓨라논 |
화학 및 물리적 성질
| XLogP | 0.6 |
|---|---|
| 극성 표면적 | 26.3 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 7 |
| 형식 전하 | 0 |
| 복잡도 | 124 |
| 녹는점 | 72-73 °C(Solv: ethyl ether (60-29-7)) |
| 끓는 점 | 97-99 °C20 mm Hg(lit.) |
| 밀도 | 1.13 g/mL at 25 °C(lit.) |
| 굴절률 | n20/D 1.467(lit.) |
| 인화점 | 200 °F |
| 물리적 상태 | 투명한 액체 |
| 색상 | Colorless to Light orange to Yellow |
| BRN | 1642 |
| InChI | InChI=1S/C5H6O2/c1-4-2-3-7-5(4)6/h2H,3H2,1H3 |
| InChIKey | VGHBEMPMIVEGJP-UHFFFAOYSA-N |
| SMILES | O1CC=C(C)C1=O |
안전 및 규제
| GHS 분류 | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| 수질 위해 등급(WGK) | 3 |
| 관세 코드 | 2932.20.5050 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-36 |
| 위험 등급 | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 저장 분류 | 10 - Combustible liquids |
용도
용도
3-Methyl-2(5H)-furanone is the suitable model compound used to investigate the fragmentation mechanism of five membered lactones by electrospray ionisation tandem mass spectrometry and also to study the airway irritation of isoprene, isoprene/ozone, and isoprene/ozone/nitrogen dioxide mixture.
일반 설명
3-Methyl-2(5H)-furanone, a five membered conjugated lactone, is a volatile compound. Its synthesis has been reported. It is reported to be one of the predominant constituent of the flavor of pandan leaves. It is also found in Thai soy sauce, Arabica roasted coffee samples from Brazil, bio-oil from pine wood sawdust.